CID 510156

3,5-dinitro-n-[3-(2h-pyridin-1-yl)propyl]benzamide

Structural Information

Molecular Formula
C15H16N4O5
SMILES
C1C=CC=CN1CCCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H16N4O5/c20-15(16-5-4-8-17-6-2-1-3-7-17)12-9-13(18(21)22)11-14(10-12)19(23)24/h1-3,6,9-11H,4-5,7-8H2,(H,16,20)
InChIKey
BRACHQXCIUASEG-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-[3-(2H-pyridin-1-yl)propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11206 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11934 174.2
[M+Na]+ 355.10128 176.2
[M-H]- 331.10478 178.7
[M+NH4]+ 350.14588 183.3
[M+K]+ 371.07522 165.3
[M+H-H2O]+ 315.10932 173.4
[M+HCOO]- 377.11026 196.9
[M+CH3COO]- 391.12591 199.7
[M+Na-2H]- 353.08673 181.5
[M]+ 332.11151 169.6
[M]- 332.11261 169.6
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.