CID 65142878

872614-77-2

Structural Information

Molecular Formula
C12H13BrF3NO2
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)Br)C(F)(F)F
InChI
InChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,17,18)
InChIKey
RFFNYAOHCLVHST-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-bromo-3-(trifluoromethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

339.00818 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.01546 170.2
[M+Na]+ 361.99740 181.3
[M-H]- 338.00090 172.9
[M+NH4]+ 357.04200 187.6
[M+K]+ 377.97134 169.6
[M+H-H2O]+ 322.00544 167.3
[M+HCOO]- 384.00638 185.6
[M+CH3COO]- 398.02203 206.7
[M+Na-2H]- 359.98285 174.6
[M]+ 339.00763 186.0
[M]- 339.00873 186.0
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