CID 821241

89567-05-5

Structural Information

Molecular Formula

C₉H₉ClN₂OS

SMILES

CC1=C(SC2=C1C(=O)NC(=N2)CCl)C

InChI

InChI=1S/C9H9ClN2OS/c1-4-5(2)14-9-7(4)8(13)11-6(3-10)12-9/h3H2,1-2H3,(H,11,12,13)

InChIKey

CEPFGYYJCYKRLO-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 228.0124 Da
Monoisotopic Mass: 2.1
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]+	229.01968	146.4
[M+Na]+	251.00162	161.6
[M+NH4]+	246.04622	155.4
[M+K]+	266.97556	153.9
[M-H]-	227.00512	147.8
[M+Na-2H]-	248.98707	151.6
[M]+	228.01185	149.8
[M]-	228.01295	149.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.