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]+ 497.890636 199.3
[M+Na]+ 519.872578 206.9
[M-H]- 495.876084 205.7
[M+NH4]+ 514.917183 209.9
[M+K]+ 535.846518 185.1
[M+H-H2O]+ 479.880620 207.3
[M+HCOO]- 541.881561 212.9
[M+CH3COO]- 555.897211 226.4
[M+Na-2H]- 517.858026 203.0
[M]+ 496.88281142 229.3
[M]- 496.88390858 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