CID 20575463

1-ethynyl-cyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C#CC1(CCCCC1)C(=O)O

InChI

InChI=1S/C9H12O2/c1-2-9(8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H,10,11)

InChIKey

ZPMWTYRADOECFN-UHFFFAOYSA-N

Compound name

1-ethynylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 152.08372 Da
Monoisotopic Mass: 2.0
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	133.6
[M+Na]+	175.07294	143.3
[M+NH4]+	170.11754	139.4
[M+K]+	191.04688	133.7
[M-H]-	151.07644	126.4
[M+Na-2H]-	173.05839	136.4
[M]+	152.08317	132.1
[M]-	152.08427	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe