CID 94058

2-bromo-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C7H5BrF3N
SMILES
C1=CC(=C(C(=C1)N)Br)C(F)(F)F
InChI
InChI=1S/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
InChIKey
XIUJCAJFRWDEKE-UHFFFAOYSA-N
Compound name
2-bromo-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

238.95575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.96303 142.8
[M+Na]+ 261.94497 155.6
[M-H]- 237.94847 145.5
[M+NH4]+ 256.98957 163.8
[M+K]+ 277.91891 143.4
[M+H-H2O]+ 221.95301 140.7
[M+HCOO]- 283.95395 161.1
[M+CH3COO]- 297.96960 189.7
[M+Na-2H]- 259.93042 149.0
[M]+ 238.95520 155.4
[M]- 238.95630 155.4
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