CID 2402155

88203-17-2

Structural Information

Molecular Formula

C₁₁H₁₀Cl₂N₂S

SMILES

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

InChI

InChI=1S/C11H10Cl2N2S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2

InChIKey

JDLGNDFPKYNLCY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 271.99417 Da
Monoisotopic Mass: 4.2
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]+	273.00145	154.5
[M+Na]+	294.98339	170.7
[M+NH4]+	290.02799	165.5
[M+K]+	310.95733	160.8
[M-H]-	270.98689	157.7
[M+Na-2H]-	292.96884	160.5
[M]+	271.99362	159.0
[M]-	271.99472	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe