CID 5284489

(e)-2-chloro-3-(dichloromethyl)-butenedioic acid

Structural Information

Molecular Formula
C5H3Cl3O4
SMILES
C(/C(=C(\C(=O)O)/Cl)/C(=O)O)(Cl)Cl
InChI
InChI=1S/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1-
InChIKey
CNMCESFYDAVNPQ-UPHRSURJSA-N
Compound name
(E)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

231.9097 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.91698 132.9
[M+Na]+ 254.89892 140.7
[M-H]- 230.90242 130.0
[M+NH4]+ 249.94352 150.5
[M+K]+ 270.87286 136.5
[M+H-H2O]+ 214.90696 132.8
[M+HCOO]- 276.90790 136.8
[M+CH3COO]- 290.92355 182.6
[M+Na-2H]- 252.88437 132.4
[M]+ 231.90915 133.8
[M]- 231.91025 133.8
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.