CID 287934

3-(prop-2-yn-1-yloxy)propanoic acid

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C#CCOCCC(=O)O

InChI

InChI=1S/C6H8O3/c1-2-4-9-5-3-6(7)8/h1H,3-5H2,(H,7,8)

InChIKey

GMFDYXLFHSFUHE-UHFFFAOYSA-N

Compound name

3-prop-2-ynoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 128.04735 Da
Monoisotopic Mass: -0.3
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]+	129.05463	124.2
[M+Na]+	151.03657	133.7
[M+NH4]+	146.08117	127.6
[M+K]+	167.01051	126.6
[M-H]-	127.04007	114.7
[M+Na-2H]-	149.02202	124.6
[M]+	128.04680	121.7
[M]-	128.04790	121.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe