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]+ 316.09278 170.3
[M+Na]+ 338.07472 174.3
[M-H]- 314.07822 176.8
[M+NH4]+ 333.11932 181.8
[M+K]+ 354.04866 163.5
[M+H-H2O]+ 298.08276 170.6
[M+HCOO]- 360.08370 195.5
[M+CH3COO]- 374.09935 197.9
[M+Na-2H]- 336.06017 177.1
[M]+ 315.08495 167.2
[M]- 315.08605 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.