CID 21363

Cyclohexylacetic acid

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

C1CCC(CC1)CC(=O)O

InChI

InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)

InChIKey

LJOODBDWMQKMFB-UHFFFAOYSA-N

Compound name

2-cyclohexylacetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 15
References: 9737
Patents: 142.09938 Da
Monoisotopic Mass: 2.5
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]+	143.106656	131.2
[M+Na]+	165.088598	135.4
[M-H]-	141.092104	132.5
[M+NH4]+	160.133203	151.6
[M+K]+	181.062538	134.5
[M+H-H2O]+	125.096640	126.0
[M+HCOO]-	187.097581	149.8
[M+CH3COO]-	201.113231	170.7
[M+Na-2H]-	163.074046	135.1
[M]+	142.09883142	126.0
[M]-	142.09992858	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe