CID 158665

N-(3,4-dibromophenyl)-n-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C14H8Br2F3N3O4
SMILES
CN(C1=CC(=C(C=C1)Br)Br)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H8Br2F3N3O4/c1-20(7-2-3-10(15)11(16)5-7)13-9(14(17,18)19)4-8(21(23)24)6-12(13)22(25)26/h2-6H,1H3
InChIKey
FCYBQDNAFJSGIK-UHFFFAOYSA-N
Compound name
N-(3,4-dibromophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

496.88336 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.89064 199.3
[M+Na]+ 519.87258 206.9
[M-H]- 495.87608 205.7
[M+NH4]+ 514.91718 209.9
[M+K]+ 535.84652 185.1
[M+H-H2O]+ 479.88062 207.3
[M+HCOO]- 541.88156 212.9
[M+CH3COO]- 555.89721 226.4
[M+Na-2H]- 517.85803 203.0
[M]+ 496.88281 229.3
[M]- 496.88391 229.3
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