CID 2737240

Ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butyrate

Structural Information

Molecular Formula
C7H8F6O2
SMILES
CCOC(=O)CC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C7H8F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h4H,2-3H2,1H3
InChIKey
YFOXNPBIIPXUCG-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

238.04285 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05013 142.9
[M+Na]+ 261.03207 150.9
[M-H]- 237.03557 135.7
[M+NH4]+ 256.07667 160.4
[M+K]+ 277.00601 150.0
[M+H-H2O]+ 221.04011 133.9
[M+HCOO]- 283.04105 155.6
[M+CH3COO]- 297.05670 190.7
[M+Na-2H]- 259.01752 145.1
[M]+ 238.04230 136.3
[M]- 238.04340 136.3
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