CID 11378599

3-cyclohexylpropiolic acid

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C1CCC(CC1)C#CC(=O)O

InChI

InChI=1S/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-5H2,(H,10,11)

InChIKey

KMRBXDYETYBRAQ-UHFFFAOYSA-N

Compound name

3-cyclohexylprop-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 152.08372 Da
Monoisotopic Mass: 3.0
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]+	153.09100	134.3
[M+Na]+	175.07294	141.7
[M-H]-	151.07644	134.8
[M+NH4]+	170.11754	152.3
[M+K]+	191.04688	138.0
[M+H-H2O]+	135.08098	123.4
[M+HCOO]-	197.08192	147.7
[M+CH3COO]-	211.09757	180.0
[M+Na-2H]-	173.05839	137.3
[M]+	152.08317	124.1
[M]-	152.08427	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe