CID 155289042

Tert-butyl 3-bromo-4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C12H12BrF3O2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C12H12BrF3O2/c1-11(2,3)18-10(17)7-4-5-8(9(13)6-7)12(14,15)16/h4-6H,1-3H3
InChIKey
AXKAGDMEHOGFPW-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.99728 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.00456 165.8
[M+Na]+ 346.98650 177.8
[M-H]- 322.99000 168.7
[M+NH4]+ 342.03110 184.2
[M+K]+ 362.96044 166.6
[M+H-H2O]+ 306.99454 163.8
[M+HCOO]- 368.99548 180.4
[M+CH3COO]- 383.01113 202.8
[M+Na-2H]- 344.97195 170.0
[M]+ 323.99673 182.5
[M]- 323.99783 182.5
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.