CID 20093914

1039847-82-9

Structural Information

Molecular Formula

C₇H₅ClN₂OS

SMILES

C1=CSC2=C1C(=O)NC(=N2)CCl

InChI

InChI=1S/C7H5ClN2OS/c8-3-5-9-6(11)4-1-2-12-7(4)10-5/h1-2H,3H2,(H,9,10,11)

InChIKey

FRKMPZJCCOHFST-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 199.98111 Da
Monoisotopic Mass: 1.3
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]+	200.988386	134.6
[M+Na]+	222.970328	148.3
[M-H]-	198.973834	136.7
[M+NH4]+	218.014933	155.6
[M+K]+	238.944268	142.6
[M+H-H2O]+	182.978370	129.8
[M+HCOO]-	244.979311	148.6
[M+CH3COO]-	258.994961	149.0
[M+Na-2H]-	220.955776	139.7
[M]+	199.98056142	139.7
[M]-	199.98165858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe