CID 70854

1151-97-9

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

12
References

73
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

literature stripe

Patent stripe

patents stripe