CID 158444

N-(4-bromophenyl)-n-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C14H9BrF3N3O4
SMILES
CN(C1=CC=C(C=C1)Br)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H9BrF3N3O4/c1-19(9-4-2-8(15)3-5-9)13-11(14(16,17)18)6-10(20(22)23)7-12(13)21(24)25/h2-7H,1H3
InChIKey
LKIHKYYACBJDJI-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

418.97284 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.98012 180.7
[M+Na]+ 441.96206 182.6
[M+NH4]+ 437.00666 182.1
[M+K]+ 457.93600 187.1
[M-H]- 417.96556 180.9
[M+Na-2H]- 439.94751 182.3
[M]+ 418.97229 179.7
[M]- 418.97339 179.7
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