CID 440223

2-(hydroxymethyl)-4-oxobutanoate

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

C(C=O)C(CO)C(=O)O

InChI

InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)

InChIKey

QZXWGGGNYORFOK-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 132.04225 Da
Monoisotopic Mass: -1.5
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]+	133.04953	125.8
[M+Na]+	155.03147	133.9
[M+NH4]+	150.07607	131.5
[M+K]+	171.00541	131.4
[M-H]-	131.03497	122.3
[M+Na-2H]-	153.01692	127.0
[M]+	132.04170	125.4
[M]-	132.04280	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe