CID 15166260

117976-91-7

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCO
InChI
InChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)
InChIKey
WKTPBAPTLLDMKZ-UHFFFAOYSA-N
Compound name
3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

329.1198 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12708 174.9
[M+Na]+ 352.10902 184.9
[M-H]- 328.11252 176.8
[M+NH4]+ 347.15362 187.5
[M+K]+ 368.08296 177.8
[M+H-H2O]+ 312.11706 166.7
[M+HCOO]- 374.11800 189.1
[M+CH3COO]- 388.13365 185.1
[M+Na-2H]- 350.09447 177.1
[M]+ 329.11925 180.4
[M]- 329.12035 180.4
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.