CID 6420

Trichloroacetyl chloride

Structural Information

Molecular Formula
C2Cl4O
SMILES
C(=O)(C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
InChIKey
PVFOMCVHYWHZJE-UHFFFAOYSA-N
Compound name
2,2,2-trichloroacetyl chloride
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

23
References

8972
Patents

179.87033 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.87761 127.4
[M+Na]+ 202.85955 137.0
[M-H]- 178.86305 125.4
[M+NH4]+ 197.90415 147.7
[M+K]+ 218.83349 132.8
[M+H-H2O]+ 162.86759 127.0
[M+HCOO]- 224.86853 129.7
[M+CH3COO]- 238.88418 178.6
[M+Na-2H]- 200.84500 132.1
[M]+ 179.86978 127.8
[M]- 179.87088 127.8
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