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

89
Patents

315.0855 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09278 171.6
[M+Na]+ 338.07472 184.2
[M+NH4]+ 333.11932 177.7
[M+K]+ 354.04866 183.9
[M-H]- 314.07822 177.5
[M+Na-2H]- 336.06017 178.1
[M]+ 315.08495 174.6
[M]- 315.08605 174.6
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