CID 4424116

4-hexynoic acid

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC#CCCC(=O)O

InChI

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h4-5H2,1H3,(H,7,8)

InChIKey

VTZDPQGGOUEESD-UHFFFAOYSA-N

Compound name

hex-4-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 547
Patents: 112.05243 Da
Monoisotopic Mass: 0.8
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]+	113.059706	121.6
[M+Na]+	135.041648	131.0
[M-H]-	111.045154	120.4
[M+NH4]+	130.086253	141.4
[M+K]+	151.015588	129.5
[M+H-H2O]+	95.049690	111.6
[M+HCOO]-	157.050631	138.3
[M+CH3COO]-	171.066281	175.8
[M+Na-2H]-	133.027096	126.5
[M]+	112.05188142	116.6
[M]-	112.05297858	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe