CID 77851

4185-69-7

Structural Information

Molecular Formula
C11H8N3O4
SMILES
C1=CC=[N+](C=C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H8N3O4/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12/h1-8H/q+1
InChIKey
MCNUBLFKORCVGA-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

283
Patents

246.05148 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.058756 156.2
[M+Na]+ 269.040698 161.7
[M-H]- 245.044204 161.8
[M+NH4]+ 264.085303 168.7
[M+K]+ 285.014638 145.8
[M+H-H2O]+ 229.048740 158.9
[M+HCOO]- 291.049681 180.0
[M+CH3COO]- 305.065331 177.3
[M+Na-2H]- 267.026146 167.9
[M]+ 246.05093142 151.2
[M]- 246.05202858 151.2
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