CID 723148

261504-52-3

Structural Information

Molecular Formula

C₁₂H₁₅N₃OS

SMILES

CCC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1N

InChI

InChI=1S/C12H15N3OS/c1-2-9-14-11-10(12(16)15(9)13)7-5-3-4-6-8(7)17-11/h2-6,13H2,1H3

InChIKey

JTUOIPZAMZSVTD-UHFFFAOYSA-N

Compound name

3-amino-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.09358 Da
Monoisotopic Mass: 1.8
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]+	250.100856	152.5
[M+Na]+	272.082798	163.9
[M-H]-	248.086304	155.7
[M+NH4]+	267.127403	172.0
[M+K]+	288.056738	158.7
[M+H-H2O]+	232.090840	146.2
[M+HCOO]-	294.091781	168.3
[M+CH3COO]-	308.107431	165.1
[M+Na-2H]-	270.068246	155.7
[M]+	249.09303142	154.8
[M]-	249.09412858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.