CID 510151

3,5-dinitro-n-(pyridin-4-ylmethyl)benzamide

Structural Information

Molecular Formula
C13H10N4O5
SMILES
C1=CN=CC=C1CNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O5/c18-13(15-8-9-1-3-14-4-2-9)10-5-11(16(19)20)7-12(6-10)17(21)22/h1-7H,8H2,(H,15,18)
InChIKey
UINIMUPULFKCCM-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(pyridin-4-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.06512 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.072396 163.8
[M+Na]+ 325.054338 167.6
[M-H]- 301.057844 169.0
[M+NH4]+ 320.098943 174.1
[M+K]+ 341.028278 156.9
[M+H-H2O]+ 285.062380 163.3
[M+HCOO]- 347.063321 188.5
[M+CH3COO]- 361.078971 193.5
[M+Na-2H]- 323.039786 173.0
[M]+ 302.06457142 159.9
[M]- 302.06566858 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

No literature data available for this compound.

Patent stripe

patents stripe