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 183.5
[M+Na]+ 386.07812 195.2
[M-H]- 362.08162 186.5
[M+NH4]+ 381.12272 194.6
[M+K]+ 402.05206 189.8
[M+H-H2O]+ 346.08616 176.2
[M+HCOO]- 408.08710 196.9
[M+CH3COO]- 422.10275 207.9
[M+Na-2H]- 384.06357 186.1
[M]+ 363.08835 191.5
[M]- 363.08945 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.