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]+ 364.096176 183.5
[M+Na]+ 386.078118 195.2
[M-H]- 362.081624 186.5
[M+NH4]+ 381.122723 194.6
[M+K]+ 402.052058 189.8
[M+H-H2O]+ 346.086160 176.2
[M+HCOO]- 408.087101 196.9
[M+CH3COO]- 422.102751 207.9
[M+Na-2H]- 384.063566 186.1
[M]+ 363.08835142 191.5
[M]- 363.08944858 191.5
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.