CID 510154

58624-47-8

Structural Information

Molecular Formula
C13H10N4O5
SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O5/c18-13(15-8-9-2-1-3-14-7-9)10-4-11(16(19)20)6-12(5-10)17(21)22/h1-7H,8H2,(H,15,18)
InChIKey
FJCYLVQFDZVCHN-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

302.06512 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07240 163.8
[M+Na]+ 325.05434 167.6
[M-H]- 301.05784 169.0
[M+NH4]+ 320.09894 174.1
[M+K]+ 341.02828 156.9
[M+H-H2O]+ 285.06238 163.3
[M+HCOO]- 347.06332 188.5
[M+CH3COO]- 361.07897 193.5
[M+Na-2H]- 323.03979 173.0
[M]+ 302.06457 159.9
[M]- 302.06567 159.9
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