CID 291924

N-(4-bromophenyl)-2,4-dinitroaniline

Structural Information

Molecular Formula
C12H8BrN3O4
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Br
InChI
InChI=1S/C12H8BrN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKey
CSJQUFZYIASQTA-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.96982 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.97710 172.7
[M+Na]+ 359.95904 177.3
[M+NH4]+ 355.00364 176.6
[M+K]+ 375.93298 180.9
[M-H]- 335.96254 177.5
[M+Na-2H]- 357.94449 176.6
[M]+ 336.96927 173.5
[M]- 336.97037 173.5
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

No patent data available for this compound.