CID 501115

62381-75-3

Structural Information

Molecular Formula
C12H10N2O5S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-])[O-]
InChI
InChI=1S/C12H10N2O5S/c15-13-8-2-1-3-12(13)20(18,19)9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2
InChIKey
ZVTOTTDSEPRIPD-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

294.03104 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03832 164.5
[M+Na]+ 317.02026 170.7
[M-H]- 293.02376 169.0
[M+NH4]+ 312.06486 176.0
[M+K]+ 332.99420 157.7
[M+H-H2O]+ 277.02830 165.4
[M+HCOO]- 339.02924 181.6
[M+CH3COO]- 353.04489 182.2
[M+Na-2H]- 315.00571 173.4
[M]+ 294.03049 161.7
[M]- 294.03159 161.7
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.