CID 501142

62382-17-6

Structural Information

Molecular Formula
C14H15NO4S2
SMILES
CC(C1=CC=C(C=C1)S(=O)(=O)C)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO4S2/c1-11(20(17)14-5-3-4-10-15(14)16)12-6-8-13(9-7-12)21(2,18)19/h3-11H,1-2H3
InChIKey
ORAZUTXBBXEZJF-UHFFFAOYSA-N
Compound name
2-[1-(4-methylsulfonylphenyl)ethylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.04425 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05153 168.6
[M+Na]+ 348.03347 175.4
[M-H]- 324.03697 172.6
[M+NH4]+ 343.07807 180.4
[M+K]+ 364.00741 165.2
[M+H-H2O]+ 308.04151 165.7
[M+HCOO]- 370.04245 177.7
[M+CH3COO]- 384.05810 192.8
[M+Na-2H]- 346.01892 171.6
[M]+ 325.04370 168.6
[M]- 325.04480 168.6
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.