CID 131768

77303-18-5

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
COC1=CC(=C(C=C1)C2=NC3=C(N2)C=CC=N3)OCCS(=O)C
InChI
InChI=1S/C16H17N3O3S/c1-21-11-5-6-12(14(10-11)22-8-9-23(2)20)15-18-13-4-3-7-17-16(13)19-15/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
InChIKey
PKNOXLRZOZVZIP-UHFFFAOYSA-N
Compound name
2-[4-methoxy-2-(2-methylsulfinylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

331.09906 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10634 174.8
[M+Na]+ 354.08828 188.8
[M+NH4]+ 349.13288 181.4
[M+K]+ 370.06222 182.0
[M-H]- 330.09178 176.7
[M+Na-2H]- 352.07373 181.1
[M]+ 331.09851 177.7
[M]- 331.09961 177.7
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