CID 129964542

Benzyl 4,4,4-trifluoro-2-methylbutanoate

Structural Information

Molecular Formula
C12H13F3O2
SMILES
CC(CC(F)(F)F)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H13F3O2/c1-9(7-12(13,14)15)11(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey
OXDPSQGDPDVXEA-UHFFFAOYSA-N
Compound name
benzyl 4,4,4-trifluoro-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.08676 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09404 151.9
[M+Na]+ 269.07598 158.5
[M-H]- 245.07948 151.2
[M+NH4]+ 264.12058 169.0
[M+K]+ 285.04992 156.3
[M+H-H2O]+ 229.08402 143.3
[M+HCOO]- 291.08496 169.4
[M+CH3COO]- 305.10061 192.4
[M+Na-2H]- 267.06143 154.9
[M]+ 246.08621 149.6
[M]- 246.08731 149.6
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

No patent data available for this compound.