CID 5280494

Maleylpyruvate

Structural Information

Molecular Formula

C₇H₆O₆

SMILES

C(C(=O)/C=C\C(=O)O)C(=O)C(=O)O

InChI

InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-

InChIKey

AZCFLHZUFANAOR-UPHRSURJSA-N

Compound name

(Z)-4,6-dioxohept-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 65
Patents: 186.01643 Da
Monoisotopic Mass: -0.7
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]+	187.02371	134.0
[M+Na]+	209.00565	140.3
[M-H]-	185.00915	131.5
[M+NH4]+	204.05025	151.6
[M+K]+	224.97959	139.9
[M+H-H2O]+	169.01369	129.4
[M+HCOO]-	231.01463	152.9
[M+CH3COO]-	245.03028	175.8
[M+Na-2H]-	206.99110	134.8
[M]+	186.01588	134.4
[M]-	186.01698	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe