CID 137945109

2287287-41-4

Structural Information

Molecular Formula
C12H12BrF4NO2
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC(=C1F)C(F)(F)F)Br
InChI
InChI=1S/C12H12BrF4NO2/c1-11(2,3)20-10(19)18-8-5-6(13)4-7(9(8)14)12(15,16)17/h4-5H,1-3H3,(H,18,19)
InChIKey
ONCIGOOYZJQHNT-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-bromo-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.99875 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.00603 173.7
[M+Na]+ 379.98797 185.6
[M-H]- 355.99147 175.4
[M+NH4]+ 375.03257 190.6
[M+K]+ 395.96191 173.6
[M+H-H2O]+ 339.99601 170.0
[M+HCOO]- 401.99695 188.0
[M+CH3COO]- 416.01260 210.5
[M+Na-2H]- 377.97342 176.7
[M]+ 356.99820 188.5
[M]- 356.99930 188.5
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.