CID 699515

40493-18-3

Structural Information

Molecular Formula

C₁₀H₉ClN₂S

SMILES

C1CCC2=C(C1)C3=C(S2)N=CN=C3Cl

InChI

InChI=1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2

InChIKey

PRNJDUCSVXTOTN-UHFFFAOYSA-N

Compound name

4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 95
Patents: 224.0175 Da
Monoisotopic Mass: 3.7
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]+	225.02478	142.7
[M+Na]+	247.00672	158.3
[M+NH4]+	242.05132	154.0
[M+K]+	262.98066	149.2
[M-H]-	223.01022	146.1
[M+Na-2H]-	244.99217	149.4
[M]+	224.01695	146.9
[M]-	224.01805	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe