CID 324380

2-hexynoic acid

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CCCC#CC(=O)O

InChI

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)

InChIKey

AKYAUBWOTZJUBI-UHFFFAOYSA-N

Compound name

hex-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 965
Patents: 112.05243 Da
Monoisotopic Mass: 1.8
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]+	113.05971	121.9
[M+Na]+	135.04165	131.4
[M-H]-	111.04515	120.7
[M+NH4]+	130.08625	141.8
[M+K]+	151.01559	129.9
[M+H-H2O]+	95.049690	112.0
[M+HCOO]-	157.05063	138.6
[M+CH3COO]-	171.06628	175.1
[M+Na-2H]-	133.02710	126.8
[M]+	112.05188	116.9
[M]-	112.05298	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe