CID 6421

Trichloroacetic acid

Structural Information

Molecular Formula
C2HCl3O2
SMILES
C(=O)(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey
YNJBWRMUSHSURL-UHFFFAOYSA-N
Compound name
2,2,2-trichloroacetic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

6135
References

27379
Patents

161.9042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.911476 121.8
[M+Na]+ 184.893418 131.7
[M-H]- 160.896924 120.2
[M+NH4]+ 179.938023 143.0
[M+K]+ 200.867358 127.7
[M+H-H2O]+ 144.901460 121.4
[M+HCOO]- 206.902401 128.7
[M+CH3COO]- 220.918051 171.0
[M+Na-2H]- 182.878866 127.8
[M]+ 161.90365142 123.0
[M]- 161.90474858 123.0
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

patents stripe