CID 291924

4'-bromo-2,4-dinitrodiphenylamine

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 168.2
[M+Na]+ 359.95904 175.9
[M-H]- 335.96254 176.8
[M+NH4]+ 355.00364 182.5
[M+K]+ 375.93298 157.0
[M+H-H2O]+ 319.96708 173.1
[M+HCOO]- 381.96802 191.9
[M+CH3COO]- 395.98367 197.5
[M+Na-2H]- 357.94449 177.2
[M]+ 336.96927 183.5
[M]- 336.97037 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.