CID 1268226

(-)-cis-2-benzamidocyclohexanecarboxylic acid

Structural Information

Molecular Formula
C14H17NO3
SMILES
C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m1/s1
InChIKey
PUANNVQABXUYKU-NEPJUHHUSA-N
Compound name
(1R,2S)-2-benzamidocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

175
Patents

247.12085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 155.9
[M+Na]+ 270.11007 158.9
[M-H]- 246.11357 160.1
[M+NH4]+ 265.15467 171.3
[M+K]+ 286.08401 156.2
[M+H-H2O]+ 230.11811 148.5
[M+HCOO]- 292.11905 174.5
[M+CH3COO]- 306.13470 192.3
[M+Na-2H]- 268.09552 157.8
[M]+ 247.12030 150.0
[M]- 247.12140 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe