CID 781729

17879-66-2

Structural Information

Molecular Formula
C14H23NO3
SMILES
C1CCC(CC1)NC(=O)[C@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C14H23NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKey
WFIVKODHWKTHAC-NWDGAFQWSA-N
Compound name
(1R,2S)-2-(cyclohexylcarbamoyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.1678 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.17508 160.5
[M+Na]+ 276.15702 160.4
[M-H]- 252.16052 163.5
[M+NH4]+ 271.20162 175.3
[M+K]+ 292.13096 158.3
[M+H-H2O]+ 236.16506 153.3
[M+HCOO]- 298.16600 174.6
[M+CH3COO]- 312.18165 193.5
[M+Na-2H]- 274.14247 159.4
[M]+ 253.16725 150.3
[M]- 253.16835 150.3
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

No patent data available for this compound.