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

9
Annotation Hits: 3479
References: 22052
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	109.8
[M+Na]+	95.010344	120.8
[M+NH4]+	90.054949	117.9
[M+K]+	110.98428	116.2
[M-H]-	71.013850	108.9
[M+Na-2H]-	92.995792	114.2
[M]+	72.020577	110.8
[M]-	72.021675	110.8

Literature stripe

literature stripe

Patent stripe

patents stripe