CID 440813

4-methylene-2-oxoglutarate

Structural Information

Molecular Formula

C₆H₆O₅

SMILES

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

InChI

InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)

InChIKey

OARCEFMISOKEKI-UHFFFAOYSA-N

Compound name

2-methylidene-4-oxopentanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 158.02153 Da
Monoisotopic Mass: -0.3
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]+	159.02881	128.5
[M+Na]+	181.01075	135.0
[M-H]-	157.01425	126.2
[M+NH4]+	176.05535	147.3
[M+K]+	196.98469	134.8
[M+H-H2O]+	141.01879	124.3
[M+HCOO]-	203.01973	147.3
[M+CH3COO]-	217.03538	172.1
[M+Na-2H]-	178.99620	129.7
[M]+	158.02098	127.8
[M]-	158.02208	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe