CID 5280709

Trans,cis-5-carboxymethyl-2-hydroxymuconate semialdehyde

Structural Information

Molecular Formula
C8H8O6
SMILES
C(/C(=C/O)/C=C/C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)/b2-1+,5-4+
InChIKey
JCYNPXMAUUAOMA-PMRVSPHWSA-N
Compound name
(E,5Z)-5-(hydroxymethylidene)-2-oxohept-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

35
Patents

200.03209 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03937 140.0
[M+Na]+ 223.02131 145.5
[M-H]- 199.02481 135.9
[M+NH4]+ 218.06591 156.4
[M+K]+ 238.99525 143.9
[M+H-H2O]+ 183.02935 135.4
[M+HCOO]- 245.03029 157.0
[M+CH3COO]- 259.04594 175.7
[M+Na-2H]- 221.00676 139.6
[M]+ 200.03154 138.7
[M]- 200.03264 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.