CID 117883

26863-15-0

Structural Information

Molecular Formula
C17H12N3O4
SMILES
C1=CC=C(C=C1)C2=CC=[N+](C=C2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H12N3O4/c21-19(22)15-6-7-16(17(12-15)20(23)24)18-10-8-14(9-11-18)13-4-2-1-3-5-13/h1-12H/q+1
InChIKey
NRQITUNEBCHJCK-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)-4-phenylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

322.0828 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09008 179.2
[M+Na]+ 345.07202 183.1
[M-H]- 321.07552 187.2
[M+NH4]+ 340.11662 188.0
[M+K]+ 361.04596 165.5
[M+H-H2O]+ 305.08006 179.6
[M+HCOO]- 367.08100 201.7
[M+CH3COO]- 381.09665 192.0
[M+Na-2H]- 343.05747 189.3
[M]+ 322.08225 173.8
[M]- 322.08335 173.8
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

patents stripe