CID 155543694

Chembl4525759

Structural Information

Molecular Formula
C16H17N3O5S
SMILES
CC1=CN=C(C(=C1OC)O)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H17N3O5S/c1-9-7-17-13(14(20)15(9)24-3)8-25(21,22)16-18-11-5-4-10(23-2)6-12(11)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKey
BRENVYGQBSBDIC-UHFFFAOYSA-N
Compound name
4-methoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfonylmethyl]-5-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0889 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09618 184.1
[M+Na]+ 386.07812 197.2
[M+NH4]+ 381.12272 188.8
[M+K]+ 402.05206 192.6
[M-H]- 362.08162 184.1
[M+Na-2H]- 384.06357 188.6
[M]+ 363.08835 186.3
[M]- 363.08945 186.3
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.