CID 18939209

2,2,2-trifluoroethyl 2-chloro-2-oxoacetate

Structural Information

Molecular Formula
C4H2ClF3O3
SMILES
C(C(F)(F)F)OC(=O)C(=O)Cl
InChI
InChI=1S/C4H2ClF3O3/c5-2(9)3(10)11-1-4(6,7)8/h1H2
InChIKey
SEARFTWVELJQMX-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

189.96446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.97174 125.8
[M+Na]+ 212.95368 135.5
[M-H]- 188.95718 122.8
[M+NH4]+ 207.99828 146.2
[M+K]+ 228.92762 133.8
[M+H-H2O]+ 172.96172 120.5
[M+HCOO]- 234.96266 140.4
[M+CH3COO]- 248.97831 178.0
[M+Na-2H]- 210.93913 130.5
[M]+ 189.96391 125.6
[M]- 189.96501 125.6
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