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 179.5
[M+Na]+ 368.10394 190.8
[M-H]- 344.10744 182.1
[M+NH4]+ 363.14854 191.8
[M+K]+ 384.07788 184.3
[M+H-H2O]+ 328.11198 171.6
[M+HCOO]- 390.11292 193.7
[M+CH3COO]- 404.12857 190.0
[M+Na-2H]- 366.08939 180.3
[M]+ 345.11417 187.1
[M]- 345.11527 187.1
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.