CID 501092

Chembl145689

Structural Information

Molecular Formula
C15H17NO6S
SMILES
COC1=CC(=CC(=C1OC)OC)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H17NO6S/c1-20-12-8-11(9-13(21-2)15(12)22-3)10-23(18,19)14-6-4-5-7-16(14)17/h4-9H,10H2,1-3H3
InChIKey
KUMWQLJILPZVQS-UHFFFAOYSA-N
Compound name
1-oxido-2-[(3,4,5-trimethoxyphenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.07767 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08495 175.7
[M+Na]+ 362.06689 184.0
[M-H]- 338.07039 180.7
[M+NH4]+ 357.11149 187.4
[M+K]+ 378.04083 176.0
[M+H-H2O]+ 322.07493 172.1
[M+HCOO]- 384.07587 192.1
[M+CH3COO]- 398.09152 197.2
[M+Na-2H]- 360.05234 181.0
[M]+ 339.07712 181.1
[M]- 339.07822 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.