CID 229470

2,2,2-trichloroethyl 2,2,2-trichloroacetate

Structural Information

Molecular Formula
C4H2Cl6O2
SMILES
C(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C4H2Cl6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
InChIKey
OVWJHIPCOQWHEU-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

291.8186 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.82588 158.6
[M+Na]+ 314.80782 165.3
[M-H]- 290.81132 153.1
[M+NH4]+ 309.85242 172.5
[M+K]+ 330.78176 161.9
[M+H-H2O]+ 274.81586 158.0
[M+HCOO]- 336.81680 148.5
[M+CH3COO]- 350.83245 198.9
[M+Na-2H]- 312.79327 158.7
[M]+ 291.81805 155.6
[M]- 291.81915 155.6
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

patents stripe