CID 491947

2-[[2-(2-pyridylmethylsulfanyl)benzimidazol-1-yl]methoxy]ethanol

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
C1=CC=C2C(=C1)N=C(N2COCCO)SCC3=CC=CC=N3
InChI
InChI=1S/C16H17N3O2S/c20-9-10-21-12-19-15-7-2-1-6-14(15)18-16(19)22-11-13-5-3-4-8-17-13/h1-8,20H,9-12H2
InChIKey
MYAGSCXUKZHFOH-UHFFFAOYSA-N
Compound name
2-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.10416 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 170.2
[M+Na]+ 338.09338 180.3
[M-H]- 314.09688 173.2
[M+NH4]+ 333.13798 183.8
[M+K]+ 354.06732 174.2
[M+H-H2O]+ 298.10142 161.6
[M+HCOO]- 360.10236 186.2
[M+CH3COO]- 374.11801 181.2
[M+Na-2H]- 336.07883 173.9
[M]+ 315.10361 176.6
[M]- 315.10471 176.6
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

No patent data available for this compound.