CID 20607390

2-bromo-n-methyl-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
CNC1=C(C=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C8H7BrF3N/c1-13-7-3-2-5(4-6(7)9)8(10,11)12/h2-4,13H,1H3
InChIKey
MILAKCJRZZQIRW-UHFFFAOYSA-N
Compound name
2-bromo-N-methyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

252.9714 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.97868 146.6
[M+Na]+ 275.96062 159.0
[M-H]- 251.96412 149.6
[M+NH4]+ 271.00522 167.3
[M+K]+ 291.93456 146.9
[M+H-H2O]+ 235.96866 144.3
[M+HCOO]- 297.96960 165.1
[M+CH3COO]- 311.98525 193.2
[M+Na-2H]- 273.94607 153.3
[M]+ 252.97085 160.5
[M]- 252.97195 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