CID 880

Methylglyoxal

Structural Information

Molecular Formula

C₃H₄O₂

SMILES

CC(=O)C=O

InChI

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

InChIKey

AIJULSRZWUXGPQ-UHFFFAOYSA-N

Compound name

2-oxopropanal

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 3515
References: 26326
Patents: 72.021126 Da
Monoisotopic Mass: -0.4
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]+	73.028402	107.5
[M+Na]+	95.010344	116.4
[M-H]-	71.013850	108.6
[M+NH4]+	90.054949	132.0
[M+K]+	110.98428	117.3
[M+H-H2O]+	55.018386	103.9
[M+HCOO]-	117.01933	132.3
[M+CH3COO]-	131.03498	161.0
[M+Na-2H]-	92.995792	115.2
[M]+	72.020577	108.6
[M]-	72.021675	108.6

Literature stripe

literature stripe

Patent stripe

patents stripe