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

4
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

patents stripe