CID 325086

Methyl 4-hydroxybut-2-ynoate

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

COC(=O)C#CCO

InChI

InChI=1S/C5H6O3/c1-8-5(7)3-2-4-6/h6H,4H2,1H3

InChIKey

SYPLUFBJMSFMTN-UHFFFAOYSA-N

Compound name

methyl 4-hydroxybut-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 114.03169 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]+	115.038966	120.2
[M+Na]+	137.020908	130.1
[M-H]-	113.024414	119.2
[M+NH4]+	132.065513	140.1
[M+K]+	152.994848	129.4
[M+H-H2O]+	97.028950	110.3
[M+HCOO]-	159.029891	137.5
[M+CH3COO]-	173.045541	173.6
[M+Na-2H]-	135.006356	125.6
[M]+	114.03114142	116.1
[M]-	114.03223858	116.1

Literature stripe

literature stripe

Patent stripe

patents stripe