CID 86699

1-cyclohexenylacetic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CCC(=CC1)CC(=O)O

InChI

InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10)

InChIKey

KDFBPHXESBPHTK-UHFFFAOYSA-N

Compound name

2-(cyclohexen-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 363
Patents: 140.08372 Da
Monoisotopic Mass: 1.5
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]+	141.090996	129.1
[M+Na]+	163.072938	134.4
[M-H]-	139.076444	130.8
[M+NH4]+	158.117543	149.7
[M+K]+	179.046878	133.2
[M+H-H2O]+	123.080980	123.9
[M+HCOO]-	185.081921	149.3
[M+CH3COO]-	199.097571	170.3
[M+Na-2H]-	161.058386	134.1
[M]+	140.08317142	125.4
[M]-	140.08426858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe