CID 501093

1-oxido-2-[(3,4,5-trimethoxyphenyl)methylsulfinyl]pyridin-1-ium

Structural Information

Molecular Formula
C15H17NO5S
SMILES
COC1=CC(=CC(=C1OC)OC)CS(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H17NO5S/c1-19-12-8-11(9-13(20-2)15(12)21-3)10-22(18)14-6-4-5-7-16(14)17/h4-9H,10H2,1-3H3
InChIKey
BYUHJTAIDUNLEK-UHFFFAOYSA-N
Compound name
1-oxido-2-[(3,4,5-trimethoxyphenyl)methylsulfinyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.08273 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09001 171.5
[M+Na]+ 346.07195 179.2
[M-H]- 322.07545 176.2
[M+NH4]+ 341.11655 183.8
[M+K]+ 362.04589 171.2
[M+H-H2O]+ 306.07999 167.7
[M+HCOO]- 368.08093 188.1
[M+CH3COO]- 382.09658 196.3
[M+Na-2H]- 344.05740 174.2
[M]+ 323.08218 176.2
[M]- 323.08328 176.2
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.