CID 501096

62382-20-1

Structural Information

Molecular Formula
C14H15NO4S
SMILES
CCOC1=CC=CC=C1CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H15NO4S/c1-2-19-13-8-4-3-7-12(13)11-20(17,18)14-9-5-6-10-15(14)16/h3-10H,2,11H2,1H3
InChIKey
OTLXKRVCAAZUJJ-UHFFFAOYSA-N
Compound name
2-[(2-ethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

293.07217 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 165.2
[M+Na]+ 316.06139 173.1
[M-H]- 292.06489 169.8
[M+NH4]+ 311.10599 178.5
[M+K]+ 332.03533 163.9
[M+H-H2O]+ 276.06943 162.0
[M+HCOO]- 338.07037 181.7
[M+CH3COO]- 352.08602 187.7
[M+Na-2H]- 314.04684 171.5
[M]+ 293.07162 166.9
[M]- 293.07272 166.9
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

patents stripe