CID 606818

3,5-dinitro-n-(1-phenylethyl)benzamide

Structural Information

Molecular Formula
C15H13N3O5
SMILES
CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O5/c1-10(11-5-3-2-4-6-11)16-15(19)12-7-13(17(20)21)9-14(8-12)18(22)23/h2-10H,1H3,(H,16,19)
InChIKey
ABEVDCGKLRIYRW-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(1-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

315.0855 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.092776 169.6
[M+Na]+ 338.074718 172.4
[M-H]- 314.078224 175.7
[M+NH4]+ 333.119323 180.6
[M+K]+ 354.048658 162.1
[M+H-H2O]+ 298.082760 169.8
[M+HCOO]- 360.083701 193.9
[M+CH3COO]- 374.099351 197.4
[M+Na-2H]- 336.060166 175.8
[M]+ 315.08495142 165.5
[M]- 315.08604858 165.5
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