CID 71704

Cicrotoic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=CC(=O)O)C1CCCCC1

InChI

InChI=1S/C10H16O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,11,12)

InChIKey

WVRIPRILKKOIQL-UHFFFAOYSA-N

Compound name

3-cyclohexylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 193
Patents: 168.11504 Da
Monoisotopic Mass: 3.4
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]+	169.122316	139.3
[M+Na]+	191.104258	142.8
[M-H]-	167.107764	140.3
[M+NH4]+	186.148863	158.5
[M+K]+	207.078198	141.2
[M+H-H2O]+	151.112300	133.9
[M+HCOO]-	213.113241	156.4
[M+CH3COO]-	227.128891	176.1
[M+Na-2H]-	189.089706	140.9
[M]+	168.11449142	133.4
[M]-	168.11558858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe