CID 351145

3,5-dinitro-n-(2-phenylethyl)benzamide

Structural Information

Molecular Formula
C15H13N3O5
SMILES
C1=CC=C(C=C1)CCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O5/c19-15(16-7-6-11-4-2-1-3-5-11)12-8-13(17(20)21)10-14(9-12)18(22)23/h1-5,8-10H,6-7H2,(H,16,19)
InChIKey
ZHEGDYUOFFUWED-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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 170.4
[M+Na]+ 338.074718 173.5
[M-H]- 314.078224 176.5
[M+NH4]+ 333.119323 181.5
[M+K]+ 354.048658 162.6
[M+H-H2O]+ 298.082760 170.4
[M+HCOO]- 360.083701 195.6
[M+CH3COO]- 374.099351 196.8
[M+Na-2H]- 336.060166 177.7
[M]+ 315.08495142 166.9
[M]- 315.08604858 166.9
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

patents stripe