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]+ 260.066576 156.1
[M+Na]+ 282.048518 161.6
[M-H]- 258.052024 161.6
[M+NH4]+ 277.093123 168.8
[M+K]+ 298.022458 150.7
[M+H-H2O]+ 242.056560 156.3
[M+HCOO]- 304.057501 180.9
[M+CH3COO]- 318.073151 185.2
[M+Na-2H]- 280.033966 165.8
[M]+ 259.05875142 152.8
[M]- 259.05984858 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.