CID 456226

Chembl323155

Structural Information

Molecular Formula

C₁₀H₁₂N₄S

SMILES

C1CCC2=C(C1)C3=C(N=C(N=C3S2)N)N

InChI

InChI=1S/C10H12N4S/c11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-4H2,(H4,11,12,13,14)

InChIKey

OJJUOEKXPADXJS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 220.07826 Da
Monoisotopic Mass: 2.1
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]+	221.08554	142.0
[M+Na]+	243.06748	152.6
[M-H]-	219.07098	144.6
[M+NH4]+	238.11208	161.9
[M+K]+	259.04142	147.5
[M+H-H2O]+	203.07552	135.7
[M+HCOO]-	265.07646	158.6
[M+CH3COO]-	279.09211	154.7
[M+Na-2H]-	241.05293	146.9
[M]+	220.07771	141.0
[M]-	220.07881	141.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.