CID 3422164

2-(3,4-dinitrobenzyl)pyridine

Structural Information

Molecular Formula
C12H9N3O4
SMILES
C1=CC=NC(=C1)CC2=CC(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O4/c16-14(17)11-5-4-9(8-12(11)15(18)19)7-10-3-1-2-6-13-10/h1-6,8H,7H2
InChIKey
UGKKIRQDCJVCPH-UHFFFAOYSA-N
Compound name
2-[(3,4-dinitrophenyl)methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06658 156.1
[M+Na]+ 282.04852 161.6
[M-H]- 258.05202 161.6
[M+NH4]+ 277.09312 168.8
[M+K]+ 298.02246 150.7
[M+H-H2O]+ 242.05656 156.3
[M+HCOO]- 304.05750 180.9
[M+CH3COO]- 318.07315 185.2
[M+Na-2H]- 280.03397 165.8
[M]+ 259.05875 152.8
[M]- 259.05985 152.8
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.