CID 1981251

578754-04-8

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₂S₂

SMILES

CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)OC)SC4=C2CCCC4

InChI

InChI=1S/C20H22N2O2S2/c1-3-22-19(23)17-15-9-4-5-10-16(15)26-18(17)21-20(22)25-12-13-7-6-8-14(11-13)24-2/h6-8,11H,3-5,9-10,12H2,1-2H3

InChIKey

GSXVSIZFOMXJFQ-UHFFFAOYSA-N

Compound name

3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-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: 386.11227 Da
Monoisotopic Mass: 4.9
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]+	387.119546	187.1
[M+Na]+	409.101488	198.1
[M-H]-	385.104994	193.0
[M+NH4]+	404.146093	201.6
[M+K]+	425.075428	190.8
[M+H-H2O]+	369.109530	180.0
[M+HCOO]-	431.110471	196.5
[M+CH3COO]-	445.126121	197.3
[M+Na-2H]-	407.086936	187.3
[M]+	386.11172142	194.0
[M]-	386.11281858	194.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.