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]+ 316.09278 170.4
[M+Na]+ 338.07472 173.5
[M-H]- 314.07822 176.5
[M+NH4]+ 333.11932 181.5
[M+K]+ 354.04866 162.6
[M+H-H2O]+ 298.08276 170.4
[M+HCOO]- 360.08370 195.6
[M+CH3COO]- 374.09935 196.8
[M+Na-2H]- 336.06017 177.7
[M]+ 315.08495 166.9
[M]- 315.08605 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