CID 44123461

2-hydroxy-3-butynoate

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CCOC(=O)C(C#C)O

InChI

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

InChIKey

GDWLVFKOPXSIAE-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxybut-3-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 68
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]+	129.054626	124.7
[M+Na]+	151.036568	133.8
[M-H]-	127.040074	123.5
[M+NH4]+	146.081173	143.8
[M+K]+	167.010508	133.2
[M+H-H2O]+	111.044610	114.6
[M+HCOO]-	173.045551	140.7
[M+CH3COO]-	187.061201	178.3
[M+Na-2H]-	149.022016	128.4
[M]+	128.04680142	120.4
[M]-	128.04789858	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe