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

10
Annotation Hits: 2281
References: 236954
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]+	105.018232	115.5
[M+Na]+	127.000174	123.2
[M-H]-	103.003680	113.6
[M+NH4]+	122.044779	136.9
[M+K]+	142.974114	123.4
[M+H-H2O]+	87.008216	111.7
[M+HCOO]-	149.009157	136.6
[M+CH3COO]-	163.024807	160.7
[M+Na-2H]-	124.985622	120.6
[M]+	104.01040742	114.9
[M]-	104.01150458	114.9

Literature stripe

literature stripe

Patent stripe

patents stripe