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
2
Annotation Hits

1
References

232
Patents

246.05148 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05876 156.9
[M+Na]+ 269.04070 174.1
[M+NH4]+ 264.08530 168.2
[M+K]+ 285.01464 174.7
[M-H]- 245.04420 164.6
[M+Na-2H]- 267.02615 165.9
[M]+ 246.05093 161.4
[M]- 246.05203 161.4
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