CID 119096229

Ns00133660

Structural Information

Molecular Formula
C5H3Cl3O4
SMILES
C(=C(/C(=O)O)\C(Cl)(Cl)Cl)\C(=O)O
InChI
InChI=1S/C5H3Cl3O4/c6-5(7,8)2(4(11)12)1-3(9)10/h1H,(H,9,10)(H,11,12)/b2-1-
InChIKey
HEMHNSGLFDOIHT-UPHRSURJSA-N
Compound name
(Z)-2-(trichloromethyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.9097 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.916976 134.9
[M+Na]+ 254.898918 143.5
[M-H]- 230.902424 132.2
[M+NH4]+ 249.943523 152.7
[M+K]+ 270.872858 138.7
[M+H-H2O]+ 214.906960 134.8
[M+HCOO]- 276.907901 139.0
[M+CH3COO]- 290.923551 180.3
[M+Na-2H]- 252.884366 137.3
[M]+ 231.90915142 136.2
[M]- 231.91024858 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.