CID 501116

Schembl7253539

Structural Information

Molecular Formula
C12H9N3O7S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])[O-]
InChI
InChI=1S/C12H9N3O7S/c16-13-4-2-1-3-12(13)23(21,22)8-9-5-10(14(17)18)7-11(6-9)15(19)20/h1-7H,8H2
InChIKey
ITVPHBPABTVDKL-UHFFFAOYSA-N
Compound name
2-[(3,5-dinitrophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

339.0161 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.02338 177.5
[M+Na]+ 362.00532 181.3
[M-H]- 338.00882 181.7
[M+NH4]+ 357.04992 185.3
[M+K]+ 377.97926 164.9
[M+H-H2O]+ 322.01336 181.3
[M+HCOO]- 384.01430 193.7
[M+CH3COO]- 398.02995 187.0
[M+Na-2H]- 359.99077 187.7
[M]+ 339.01555 172.3
[M]- 339.01665 172.3
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.