CID 970

Oxalacetic acid

Structural Information

Molecular Formula

C₄H₄O₅

SMILES

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

InChI

InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

InChIKey

KHPXUQMNIQBQEV-UHFFFAOYSA-N

Compound name

2-oxobutanedioic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1607
References: 61222
Patents: 132.00587 Da
Monoisotopic Mass: -0.6
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]+	133.01315	121.0
[M+Na]+	154.99509	128.2
[M-H]-	130.99859	118.9
[M+NH4]+	150.03969	141.0
[M+K]+	170.96903	128.6
[M+H-H2O]+	115.00313	116.9
[M+HCOO]-	177.00407	141.2
[M+CH3COO]-	191.01972	165.9
[M+Na-2H]-	152.98054	124.4
[M]+	132.00532	120.9
[M]-	132.00642	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe