CID 5280669

3-(2-carboxylatoethenyl)-cis,cis-muconate(3-)

Structural Information

Molecular Formula
C9H8O6
SMILES
C(=C\C(=O)O)\C(=CC(=O)O)/C=C\C(=O)O
InChI
InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-
InChIKey
WKDXBDTUVVLFQV-CCAGOZQPSA-N
Compound name
(2Z,5Z)-4-(carboxymethylidene)hepta-2,5-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.03209 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03937 143.1
[M+Na]+ 235.02131 148.6
[M-H]- 211.02481 139.0
[M+NH4]+ 230.06591 159.1
[M+K]+ 250.99525 146.2
[M+H-H2O]+ 195.02935 138.5
[M+HCOO]- 257.03029 160.1
[M+CH3COO]- 271.04594 177.3
[M+Na-2H]- 233.00676 142.3
[M]+ 212.03154 141.5
[M]- 212.03264 141.5
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.