CID 216712

N-(2,4-dinitrophenyl)-4-nitrobenzamide

Structural Information

Molecular Formula
C13H8N4O7
SMILES
C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O7/c18-13(8-1-3-9(4-2-8)15(19)20)14-11-6-5-10(16(21)22)7-12(11)17(23)24/h1-7H,(H,14,18)
InChIKey
HNTAKXSYJOAFSG-UHFFFAOYSA-N
Compound name
N-(2,4-dinitrophenyl)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

332.0393 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04658 172.0
[M+Na]+ 355.02852 174.1
[M-H]- 331.03202 177.8
[M+NH4]+ 350.07312 196.7
[M+K]+ 371.00246 160.4
[M+H-H2O]+ 315.03656 175.5
[M+HCOO]- 377.03750 209.8
[M+CH3COO]- 391.05315 195.0
[M+Na-2H]- 353.01397 180.8
[M]+ 332.03875 166.1
[M]- 332.03985 166.1
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