CID 5280494

3-fumarylpyruvic acid

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

2
Annotation Hits: 11
References: 62
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]+	187.023706	134.0
[M+Na]+	209.005648	140.3
[M-H]-	185.009154	131.5
[M+NH4]+	204.050253	151.6
[M+K]+	224.979588	139.9
[M+H-H2O]+	169.013690	129.4
[M+HCOO]-	231.014631	152.9
[M+CH3COO]-	245.030281	175.8
[M+Na-2H]-	206.991096	134.8
[M]+	186.01588142	134.4
[M]-	186.01697858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe