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

cis-(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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.175076	160.5
[M+Na]+	276.157018	160.4
[M-H]-	252.160524	163.5
[M+NH4]+	271.201623	175.3
[M+K]+	292.130958	158.3
[M+H-H2O]+	236.165060	153.3
[M+HCOO]-	298.166001	174.6
[M+CH3COO]-	312.181651	193.5
[M+Na-2H]-	274.142466	159.4
[M]+	253.16725142	150.3
[M]-	253.16834858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.