CID 501088

60264-49-5

Structural Information

Molecular Formula
C14H15NO5S
SMILES
COC1=CC(=C(C=C1)OC)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO5S/c1-19-12-6-7-13(20-2)11(9-12)10-21(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKey
DXQKKYLDIGQCBQ-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

309.0671 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07438 168.3
[M+Na]+ 332.05632 176.6
[M-H]- 308.05982 173.2
[M+NH4]+ 327.10092 181.1
[M+K]+ 348.03026 168.1
[M+H-H2O]+ 292.06436 165.0
[M+HCOO]- 354.06530 184.9
[M+CH3COO]- 368.08095 190.9
[M+Na-2H]- 330.04177 174.3
[M]+ 309.06655 171.7
[M]- 309.06765 171.7
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

patents stripe