CID 54676649

5-chloro-2-hydroxymuconate

Structural Information

Molecular Formula
C6H5ClO5
SMILES
C(=C(/C(=O)O)\O)\C=C(\C(=O)O)/Cl
InChI
InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2,8H,(H,9,10)(H,11,12)/b3-1-,4-2-
InChIKey
NQNIOZLUWJONON-CCAGOZQPSA-N
Compound name
(2Z,4Z)-2-chloro-5-hydroxyhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3
Patents

191.98254 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.989816 133.3
[M+Na]+ 214.971758 140.4
[M-H]- 190.975264 129.9
[M+NH4]+ 210.016363 151.3
[M+K]+ 230.945698 137.2
[M+H-H2O]+ 174.979800 130.7
[M+HCOO]- 236.980741 146.5
[M+CH3COO]- 250.996391 172.2
[M+Na-2H]- 212.957206 133.8
[M]+ 191.98199142 132.6
[M]- 191.98308858 132.6
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