CID 9882376

Wy-47766

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂S

SMILES

COC1=CC=CC(=C1)CS(=O)C2=NC3=C(N2)C=NC=C3

InChI

InChI=1S/C14H13N3O2S/c1-19-11-4-2-3-10(7-11)9-20(18)14-16-12-5-6-15-8-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)

InChIKey

SWPJMIZLPONDGF-UHFFFAOYSA-N

Compound name

2-[(3-methoxyphenyl)methylsulfinyl]-3H-imidazo[4,5-c]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 17
Patents: 287.07285 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.08013	162.1
[M+Na]+	310.06207	173.0
[M-H]-	286.06557	165.7
[M+NH4]+	305.10667	176.7
[M+K]+	326.03601	167.3
[M+H-H2O]+	270.07011	154.1
[M+HCOO]-	332.07105	177.9
[M+CH3COO]-	346.08670	173.8
[M+Na-2H]-	308.04752	165.7
[M]+	287.07230	166.7
[M]-	287.07340	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe