CID 3860934

610274-01-6

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂S

SMILES

CC1CCC2=C(C1)SC3=C2C(=NC(=N3)C)Cl

InChI

InChI=1S/C12H13ClN2S/c1-6-3-4-8-9(5-6)16-12-10(8)11(13)14-7(2)15-12/h6H,3-5H2,1-2H3

InChIKey

DNHPYCAMLHXYLU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.0488 Da
Monoisotopic Mass: 4.6
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]+	253.056076	152.7
[M+Na]+	275.038018	165.6
[M-H]-	251.041524	156.4
[M+NH4]+	270.082623	173.7
[M+K]+	291.011958	159.6
[M+H-H2O]+	235.046060	147.1
[M+HCOO]-	297.047001	163.1
[M+CH3COO]-	311.062651	165.8
[M+Na-2H]-	273.023466	155.3
[M]+	252.04825142	157.7
[M]-	252.04934858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.