CID 28581215

3-bromo-n-(2,2,2-trifluoroethyl)aniline

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
C1=CC(=CC(=C1)Br)NCC(F)(F)F
InChI
InChI=1S/C8H7BrF3N/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4,13H,5H2
InChIKey
WJBNMALBHZQVDS-UHFFFAOYSA-N
Compound name
3-bromo-N-(2,2,2-trifluoroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

252.9714 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.978676 146.9
[M+Na]+ 275.960618 158.5
[M-H]- 251.964124 149.6
[M+NH4]+ 271.005223 167.4
[M+K]+ 291.934558 146.4
[M+H-H2O]+ 235.968660 144.5
[M+HCOO]- 297.969601 165.5
[M+CH3COO]- 311.985251 192.1
[M+Na-2H]- 273.946066 154.3
[M]+ 252.97085142 160.5
[M]- 252.97194858 160.5
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

patents stripe