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
1
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]+ 260.91188 136.4
[M+Na]+ 282.89382 143.9
[M-H]- 258.89732 133.7
[M+NH4]+ 277.93842 152.8
[M+K]+ 298.86776 139.9
[M+H-H2O]+ 242.90186 136.3
[M+HCOO]- 304.90280 139.7
[M+CH3COO]- 318.91845 187.6
[M+Na-2H]- 280.87927 134.7
[M]+ 259.90405 138.0
[M]- 259.90515 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.