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-methyl-3-pyridinyl]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]+ 346.121996 179.5
[M+Na]+ 368.103938 190.8
[M-H]- 344.107444 182.1
[M+NH4]+ 363.148543 191.8
[M+K]+ 384.077878 184.3
[M+H-H2O]+ 328.111980 171.6
[M+HCOO]- 390.112921 193.7
[M+CH3COO]- 404.128571 190.0
[M+Na-2H]- 366.089386 180.3
[M]+ 345.11417142 187.1
[M]- 345.11526858 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.