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	143.7
[M+Na]+	251.00162	158.2
[M-H]-	227.00512	146.2
[M+NH4]+	246.04622	164.2
[M+K]+	266.97556	151.9
[M+H-H2O]+	211.00966	139.1
[M+HCOO]-	273.01060	156.9
[M+CH3COO]-	287.02625	157.8
[M+Na-2H]-	248.98707	146.4
[M]+	228.01185	150.3
[M]-	228.01295	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.