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
9
Annotation Hits

6135
References

26500
Patents

161.9042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.91148 121.8
[M+Na]+ 184.89342 131.7
[M-H]- 160.89692 120.2
[M+NH4]+ 179.93802 143.0
[M+K]+ 200.86736 127.7
[M+H-H2O]+ 144.90146 121.4
[M+HCOO]- 206.90240 128.7
[M+CH3COO]- 220.91805 171.0
[M+Na-2H]- 182.87887 127.8
[M]+ 161.90365 123.0
[M]- 161.90475 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.