CID 14991186

26448-92-0

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

COC(=O)C(CC#C)O

InChI

InChI=1S/C6H8O3/c1-3-4-5(7)6(8)9-2/h1,5,7H,4H2,2H3

InChIKey

GFHNLGQIBKBFPB-UHFFFAOYSA-N

Compound name

methyl 2-hydroxypent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 128.04735 Da
Monoisotopic Mass: 0.1
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	124.7
[M+Na]+	151.03657	133.8
[M-H]-	127.04007	123.5
[M+NH4]+	146.08117	143.8
[M+K]+	167.01051	133.2
[M+H-H2O]+	111.04461	114.6
[M+HCOO]-	173.04555	140.7
[M+CH3COO]-	187.06120	178.3
[M+Na-2H]-	149.02202	128.4
[M]+	128.04680	120.4
[M]-	128.04790	120.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe