CID 9543107

2,3,5-trichloromaleylacetic acid

Structural Information

Molecular Formula
C6H3Cl3O5
SMILES
C(C(=O)/C(=C(\C(=O)O)/Cl)/Cl)(C(=O)O)Cl
InChI
InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-
InChIKey
ADCWUQBAGPEBME-UPHRSURJSA-N
Compound name
(Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

259.9046 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.911876 136.4
[M+Na]+ 282.893818 143.9
[M-H]- 258.897324 133.7
[M+NH4]+ 277.938423 152.8
[M+K]+ 298.867758 139.9
[M+H-H2O]+ 242.901860 136.3
[M+HCOO]- 304.902801 139.7
[M+CH3COO]- 318.918451 187.6
[M+Na-2H]- 280.879266 134.7
[M]+ 259.90405142 138.0
[M]- 259.90514858 138.0
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.