CID 5280642

Cis-5-carboxymethyl-2-oxohex-3-ene-1,6-dioate

Structural Information

Molecular Formula

C₈H₈O₇

SMILES

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

InChI

InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1-

InChIKey

WHGVLEMQINVDLH-UPHRSURJSA-N

Compound name

(Z)-5-oxopent-3-ene-1,2,5-tricarboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 35
Patents: 216.02701 Da
Monoisotopic Mass: -0.9
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]+	217.034286	141.4
[M+Na]+	239.016228	146.5
[M-H]-	215.019734	137.4
[M+NH4]+	234.060833	156.9
[M+K]+	254.990168	146.1
[M+H-H2O]+	199.024270	136.7
[M+HCOO]-	261.025211	157.7
[M+CH3COO]-	275.040861	179.7
[M+Na-2H]-	237.001676	140.1
[M]+	216.02646142	141.1
[M]-	216.02755858	141.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.