Table 7 Summary of MetFrag2.2 results for terbutylazine and four isobars

\(S_{C_{{\mathrm{Frag}}}}\)

0.958

0.765

0.997

0.653

1.0

#Peaks explained

11/15

10/15

12/15

8/15

12/15

\(S_{C_{{\mathrm{CSRefs}}}}\)

286

204

56

45

4

ChemAxon log P

1.65

2.75

2.28

1.11

2.31

\(S_{C_{{\mathrm{RT}}}}\) log P

0.159

0.256

0.223

0.103

0.225

ChemAxon log D

1.63

2.75

2.19

0.97

2.23

\(S_{C_{{\mathrm{RT}}}}\) log D

0.249

0.247

0.266

0.192

0.266

Suspect hit

1

1

1

1

0

Substructure hits

2

0

2

1

2

Matches

NC(C)(C)C

–

NC(C)CC

N[CH\(_{2}\)][CH\(_{3}\)]

NCCCC

N[CH\(_{2}\)][CH\(_{3}\)]

N[CH\(_{2}\)][CH\(_{3}\)]

N[CH\(_{2}\)][CH\(_{3}\)]

\(S_{C_{{\mathrm{Final}}}}\) (log P)

4.22

3.43

3.69

2.53

2.52

\(S_{C_{{\mathrm{Final}}}}\) (log D)

4.56

3.41

3.85

2.87

2.68

Comment

Correct substance

No longer in use

Can co-elute with 20848