CID 126961197

2-amino-5-chloromuconate

Structural Information

Molecular Formula
C6H6ClNO4
SMILES
C(=C(/C(=O)O)\N)\C=C(\C(=O)O)/Cl
InChI
InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)/b3-1-,4-2-
InChIKey
KNAXVHYDFDBJMN-CCAGOZQPSA-N
Compound name
(2Z,4Z)-2-amino-5-chlorohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

190.99854 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.00582 136.3
[M+Na]+ 213.98776 142.9
[M-H]- 189.99126 133.6
[M+NH4]+ 209.03236 154.3
[M+K]+ 229.96170 139.7
[M+H-H2O]+ 173.99580 133.0
[M+HCOO]- 235.99674 151.0
[M+CH3COO]- 250.01239 177.0
[M+Na-2H]- 211.97321 136.1
[M]+ 190.99799 134.1
[M]- 190.99909 134.1
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

No patent data available for this compound.