CID 501120

60264-13-3

Structural Information

Molecular Formula
C13H12N2O6S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H12N2O6S/c1-21-12-6-5-11(15(17)18)8-10(12)9-22(19,20)13-4-2-3-7-14(13)16/h2-8H,9H2,1H3
InChIKey
BLVFUNSVWINBQM-UHFFFAOYSA-N
Compound name
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.0416 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04888 172.2
[M+Na]+ 347.03082 178.4
[M-H]- 323.03432 176.9
[M+NH4]+ 342.07542 182.6
[M+K]+ 363.00476 165.7
[M+H-H2O]+ 307.03886 172.8
[M+HCOO]- 369.03980 189.1
[M+CH3COO]- 383.05545 188.3
[M+Na-2H]- 345.01627 180.6
[M]+ 324.04105 171.3
[M]- 324.04215 171.3
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

patents stripe