CID 146058

89567-03-3

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂OS

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCl

InChI

InChI=1S/C11H11ClN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h1-5H2,(H,13,14,15)

InChIKey

GDHMBNWVLWMONW-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 15
Patents: 254.02806 Da
Monoisotopic Mass: 2.6
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]+	255.03534	150.6
[M+Na]+	277.01728	162.8
[M-H]-	253.02078	152.8
[M+NH4]+	272.06188	170.5
[M+K]+	292.99122	156.1
[M+H-H2O]+	237.02532	145.4
[M+HCOO]-	299.02626	160.4
[M+CH3COO]-	313.04191	163.1
[M+Na-2H]-	275.00273	154.3
[M]+	254.02751	153.9
[M]-	254.02861	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe