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]+ 303.07240 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

No literature data available for this compound.

Patent stripe

patents stripe