CID 158445

2,6-dibromo-n-(2,4-dinitro-6-(trifluoromethyl)phenyl)-4-fluoro-n-methylbenzenamine

Structural Information

Molecular Formula
C14H7Br2F4N3O4
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)F)Br
InChI
InChI=1S/C14H7Br2F4N3O4/c1-21(13-9(15)2-6(17)3-10(13)16)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKey
DWKAOWMMVKDGNY-UHFFFAOYSA-N
Compound name
N-(2,6-dibromo-4-fluorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

514.87396 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.88124 203.0
[M+Na]+ 537.86318 211.1
[M-H]- 513.86668 208.6
[M+NH4]+ 532.90778 213.1
[M+K]+ 553.83712 189.0
[M+H-H2O]+ 497.87122 210.2
[M+HCOO]- 559.87216 215.6
[M+CH3COO]- 573.88781 229.2
[M+Na-2H]- 535.84863 205.6
[M]+ 514.87341 232.1
[M]- 514.87451 232.1
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