CID 7413

Cyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

C1CCC(CC1)C(=O)O

InChI

InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

InChIKey

NZNMSOFKMUBTKW-UHFFFAOYSA-N

Compound name

cyclohexanecarboxylic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 85
References: 83397
Patents: 128.08372 Da
Monoisotopic Mass: 1.9
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]+	129.090996	126.6
[M+Na]+	151.072938	131.2
[M-H]-	127.076444	128.0
[M+NH4]+	146.117543	147.5
[M+K]+	167.046878	130.5
[M+H-H2O]+	111.080980	121.6
[M+HCOO]-	173.081921	145.5
[M+CH3COO]-	187.097571	167.7
[M+Na-2H]-	149.058386	131.1
[M]+	128.08317142	121.0
[M]-	128.08426858	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe