CID 91990099

103876-99-9

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)CO)OC
InChI
InChI=1S/C17H19N3O3S/c1-10-15(18-7-11(8-21)16(10)23-3)9-24-17-19-13-5-4-12(22-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
InChIKey
KBRHWXYFTPMNSX-UHFFFAOYSA-N
Compound name
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methylpyridin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11472 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 181.6
[M+Na]+ 368.10394 196.0
[M+NH4]+ 363.14854 188.2
[M+K]+ 384.07788 188.9
[M-H]- 344.10744 183.6
[M+Na-2H]- 366.08939 186.9
[M]+ 345.11417 184.7
[M]- 345.11527 184.7
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.