CID 2526922

303061-72-5

Structural Information

Molecular Formula
C21H15Br2N3O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(NC(=O)C2=CC=C(C=C2)Br)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H15Br2N3O4/c22-16-8-4-13(5-9-16)20(27)24-19(15-2-1-3-18(12-15)26(29)30)25-21(28)14-6-10-17(23)11-7-14/h1-12,19H,(H,24,27)(H,25,28)
InChIKey
XPBNPTJBNUNARH-UHFFFAOYSA-N
Compound name
4-bromo-N-[[(4-bromobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.94293 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.95021 201.1
[M+Na]+ 553.93215 204.5
[M-H]- 529.93565 210.6
[M+NH4]+ 548.97675 209.5
[M+K]+ 569.90609 186.1
[M+H-H2O]+ 513.94019 207.1
[M+HCOO]- 575.94113 215.7
[M+CH3COO]- 589.95678 234.1
[M+Na-2H]- 551.91760 203.5
[M]+ 530.94238 232.3
[M]- 530.94348 232.3
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

No patent data available for this compound.