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-methylpyridin-4-yl]oxypropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
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 180.3
[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

literature stripe

Patent stripe

patents stripe