CID 20575463

72335-58-1

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: 3
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]+	153.090996	134.6
[M+Na]+	175.072938	143.0
[M-H]-	151.076444	135.6
[M+NH4]+	170.117543	154.4
[M+K]+	191.046878	138.9
[M+H-H2O]+	135.080980	124.6
[M+HCOO]-	197.081921	148.1
[M+CH3COO]-	211.097571	180.8
[M+Na-2H]-	173.058386	138.7
[M]+	152.08317142	125.0
[M]-	152.08426858	125.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe