CID 2057610

N-(4-ethylphenyl)-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C15H13N3O5
SMILES
CCC1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O5/c1-2-10-3-5-12(6-4-10)16-15(19)11-7-13(17(20)21)9-14(8-11)18(22)23/h3-9H,2H2,1H3,(H,16,19)
InChIKey
KNQZDRMQDPWSQK-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0855 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.092776 170.3
[M+Na]+ 338.074718 174.3
[M-H]- 314.078224 176.8
[M+NH4]+ 333.119323 181.8
[M+K]+ 354.048658 163.5
[M+H-H2O]+ 298.082760 170.6
[M+HCOO]- 360.083701 195.5
[M+CH3COO]- 374.099351 197.9
[M+Na-2H]- 336.060166 177.1
[M]+ 315.08495142 167.2
[M]- 315.08604858 167.2
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.