CID 3285923

N-(4-bromophenyl)-picrylamine

Structural Information

Molecular Formula
C12H7BrN4O6
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Br
InChI
InChI=1S/C12H7BrN4O6/c13-7-1-3-8(4-2-7)14-12-10(16(20)21)5-9(15(18)19)6-11(12)17(22)23/h1-6,14H
InChIKey
XXTRIVLEFOABPM-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

381.9549 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.96218 180.9
[M+Na]+ 404.94412 186.5
[M-H]- 380.94762 188.8
[M+NH4]+ 399.98872 191.6
[M+K]+ 420.91806 165.0
[M+H-H2O]+ 364.95216 187.8
[M+HCOO]- 426.95310 203.3
[M+CH3COO]- 440.96875 201.4
[M+Na-2H]- 402.92957 189.9
[M]+ 381.95435 194.0
[M]- 381.95545 194.0
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