CID 507293

Schembl7258521

Structural Information

Molecular Formula
C20H19NO5S
SMILES
COC1=C(C=CC(=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-])OCC3=CC=CC=C3
InChI
InChI=1S/C20H19NO5S/c1-25-19-13-17(15-27(23,24)20-9-5-6-12-21(20)22)10-11-18(19)26-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKey
BXHOMGSAPAQCMP-UHFFFAOYSA-N
Compound name
2-[(3-methoxy-4-phenylmethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

385.0984 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10568 191.0
[M+Na]+ 408.08762 197.5
[M-H]- 384.09112 198.2
[M+NH4]+ 403.13222 199.8
[M+K]+ 424.06156 187.4
[M+H-H2O]+ 368.09566 185.4
[M+HCOO]- 430.09660 206.8
[M+CH3COO]- 444.11225 205.0
[M+Na-2H]- 406.07307 196.4
[M]+ 385.09785 193.4
[M]- 385.09895 193.4
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.