CID 5280605

2-chloro-cis,cis-muconate

Structural Information

Molecular Formula
C6H5ClO4
SMILES
C(=C\C(=O)O)\C=C(/C(=O)O)\Cl
InChI
InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+
InChIKey
OZNNVVBQWHRHHH-HSFFGMMNSA-N
Compound name
(2E,4Z)-2-chlorohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

18
Patents

175.98764 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.99492 133.1
[M+Na]+ 198.97686 141.6
[M+NH4]+ 194.02146 138.2
[M+K]+ 214.95080 138.7
[M-H]- 174.98036 128.9
[M+Na-2H]- 196.96231 133.7
[M]+ 175.98709 132.7
[M]- 175.98819 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe