CID 501086

62381-76-4

Structural Information

Molecular Formula
C13H13NO4S
SMILES
COC1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H13NO4S/c1-18-12-7-5-11(6-8-12)10-19(16,17)13-4-2-3-9-14(13)15/h2-9H,10H2,1H3
InChIKey
HCFNDGIVYWLTHK-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.05652 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06380 160.6
[M+Na]+ 302.04574 168.9
[M-H]- 278.04924 165.4
[M+NH4]+ 297.09034 174.5
[M+K]+ 318.01968 160.0
[M+H-H2O]+ 262.05378 157.6
[M+HCOO]- 324.05472 177.5
[M+CH3COO]- 338.07037 184.7
[M+Na-2H]- 300.03119 167.4
[M]+ 279.05597 161.9
[M]- 279.05707 161.9
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.