CID 3082617

111371-30-3

Structural Information

Molecular Formula

C₁₂H₁₁N₃OS₂

SMILES

CC1=CN=C(C=C1)CS(=O)C2=NC3=CSC=C3N2

InChI

InChI=1S/C12H11N3OS2/c1-8-2-3-9(13-4-8)7-18(16)12-14-10-5-17-6-11(10)15-12/h2-6H,7H2,1H3,(H,14,15)

InChIKey

PWHUHQXSTOODPE-UHFFFAOYSA-N

Compound name

2-[(5-methylpyridin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 277.03436 Da
Monoisotopic Mass: 1.5
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]+	278.04164	157.3
[M+Na]+	300.02358	170.1
[M+NH4]+	295.06818	165.7
[M+K]+	315.99752	163.4
[M-H]-	276.02708	159.7
[M+Na-2H]-	298.00903	162.9
[M]+	277.03381	160.7
[M]-	277.03491	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe