CID 9990309

Ethyl 2,2-dimethyl-4,4,4-trifluorobutanoate

Structural Information

Molecular Formula
C8H13F3O2
SMILES
CCOC(=O)C(C)(C)CC(F)(F)F
InChI
InChI=1S/C8H13F3O2/c1-4-13-6(12)7(2,3)5-8(9,10)11/h4-5H2,1-3H3
InChIKey
FGJANYYQTMRUHY-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

198.08676 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09404 139.5
[M+Na]+ 221.07598 147.2
[M-H]- 197.07948 136.2
[M+NH4]+ 216.12058 159.1
[M+K]+ 237.04992 146.9
[M+H-H2O]+ 181.08402 133.2
[M+HCOO]- 243.08496 156.2
[M+CH3COO]- 257.10061 184.8
[M+Na-2H]- 219.06143 144.2
[M]+ 198.08621 138.2
[M]- 198.08731 138.2
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