CID 80625

P,p'-dinitrobenzanilide

Structural Information

Molecular Formula
C13H9N3O5
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O5/c17-13(9-1-5-11(6-2-9)15(18)19)14-10-3-7-12(8-4-10)16(20)21/h1-8H,(H,14,17)
InChIKey
NOMOTPVSNBNBSG-UHFFFAOYSA-N
Compound name
4-nitro-N-(4-nitrophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

287.05423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06151 160.8
[M+Na]+ 310.04345 164.7
[M-H]- 286.04695 167.2
[M+NH4]+ 305.08805 173.0
[M+K]+ 326.01739 154.3
[M+H-H2O]+ 270.05149 161.2
[M+HCOO]- 332.05243 186.7
[M+CH3COO]- 346.06808 190.9
[M+Na-2H]- 308.02890 169.1
[M]+ 287.05368 156.6
[M]- 287.05478 156.6
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

patents stripe