CID 867

Malonic acid

Structural Information

Molecular Formula

C₃H₄O₄

SMILES

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

InChI

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

InChIKey

OFOBLEOULBTSOW-UHFFFAOYSA-N

Compound name

propanedioic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 2278
References: 191510
Patents: 104.010956 Da
Monoisotopic Mass: -0.8
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]+	105.01823	117.0
[M+Na]+	127.00017	125.6
[M+NH4]+	122.04478	123.1
[M+K]+	142.97411	123.5
[M-H]-	103.00368	113.6
[M+Na-2H]-	124.98562	118.8
[M]+	104.01041	116.7
[M]-	104.01150	116.7

Literature stripe

literature stripe

Patent stripe

patents stripe