CID 126992231

2751610-49-6

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
CNC1=CC(=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C8H7BrF3N/c1-13-5-2-3-6(7(9)4-5)8(10,11)12/h2-4,13H,1H3
InChIKey
BOANMGIIYSQQSJ-UHFFFAOYSA-N
Compound name
3-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]+ 253.978676 146.6
[M+Na]+ 275.960618 159.0
[M-H]- 251.964124 149.6
[M+NH4]+ 271.005223 167.3
[M+K]+ 291.934558 146.9
[M+H-H2O]+ 235.968660 144.3
[M+HCOO]- 297.969601 165.1
[M+CH3COO]- 311.985251 193.2
[M+Na-2H]- 273.946066 153.3
[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