CID 130778060

5-bromo-2-methyl-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
CC1=C(C=C(C=C1N)Br)C(F)(F)F
InChI
InChI=1S/C8H7BrF3N/c1-4-6(8(10,11)12)2-5(9)3-7(4)13/h2-3H,13H2,1H3
InChIKey
XDZUDCFTNIEMKJ-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.9714 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.97868 147.1
[M+Na]+ 275.96062 160.3
[M-H]- 251.96412 150.0
[M+NH4]+ 271.00522 167.9
[M+K]+ 291.93456 147.9
[M+H-H2O]+ 235.96866 144.9
[M+HCOO]- 297.96960 165.0
[M+CH3COO]- 311.98525 193.7
[M+Na-2H]- 273.94607 152.1
[M]+ 252.97085 160.4
[M]- 252.97195 160.4
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.