CID 501091

60264-46-2

Structural Information

Molecular Formula
C14H15NO4S
SMILES
COC1=C(C=C(C=C1)CS(=O)C2=CC=CC=[N+]2[O-])OC
InChI
InChI=1S/C14H15NO4S/c1-18-12-7-6-11(9-13(12)19-2)10-20(17)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKey
PCUSCGYNVLSRRA-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethoxyphenyl)methylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

293.07217 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 163.8
[M+Na]+ 316.06139 171.6
[M-H]- 292.06489 168.5
[M+NH4]+ 311.10599 177.3
[M+K]+ 332.03533 163.1
[M+H-H2O]+ 276.06943 160.4
[M+HCOO]- 338.07037 180.7
[M+CH3COO]- 352.08602 190.1
[M+Na-2H]- 314.04684 167.4
[M]+ 293.07162 166.6
[M]- 293.07272 166.6
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

patents stripe