CID 10705564

Tert-butyl 4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C12H13F3O2
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C12H13F3O2/c1-11(2,3)17-10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3
InChIKey
PIEAJQRJRYBARO-UHFFFAOYSA-N
Compound name
tert-butyl 4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

246.08676 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09404 150.4
[M+Na]+ 269.07598 158.8
[M-H]- 245.07948 150.5
[M+NH4]+ 264.12058 168.2
[M+K]+ 285.04992 156.7
[M+H-H2O]+ 229.08402 142.8
[M+HCOO]- 291.08496 167.4
[M+CH3COO]- 305.10061 192.5
[M+Na-2H]- 267.06143 155.0
[M]+ 246.08621 148.5
[M]- 246.08731 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe