CID 5368088

29576-13-4

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

COC(=O)/C=C/CO

InChI

InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h2-3,6H,4H2,1H3/b3-2+

InChIKey

QBFTZEUCFMABJD-NSCUHMNNSA-N

Compound name

methyl (E)-4-hydroxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 116.04734 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]+	117.054616	121.4
[M+Na]+	139.036558	129.1
[M-H]-	115.040064	120.6
[M+NH4]+	134.081163	143.5
[M+K]+	155.010498	128.9
[M+H-H2O]+	99.044600	117.4
[M+HCOO]-	161.045541	144.2
[M+CH3COO]-	175.061191	165.0
[M+Na-2H]-	137.022006	127.3
[M]+	116.04679142	122.6
[M]-	116.04788858	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe