CID 5282170

2,3,5-trichloro-cis,cis-muconic acid

Structural Information

Molecular Formula
C6H3Cl3O4
SMILES
C(=C(\C(=O)O)/Cl)\C(=C(/C(=O)O)\Cl)\Cl
InChI
InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-
InChIKey
AHDWVTPNJCBFTN-TZFCGSKZSA-N
Compound name
(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

243.9097 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.91698 136.7
[M+Na]+ 266.89892 144.5
[M-H]- 242.90242 133.8
[M+NH4]+ 261.94352 153.8
[M+K]+ 282.87286 139.4
[M+H-H2O]+ 226.90696 136.5
[M+HCOO]- 288.90790 140.5
[M+CH3COO]- 302.92355 184.0
[M+Na-2H]- 264.88437 135.7
[M]+ 243.90915 137.2
[M]- 243.91025 137.2
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.