CID 722913

298207-77-9

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₂S

SMILES

CC(=O)C1=CC(=CC=C1)OC2=C3C4=C(CCCC4)SC3=NC=N2

InChI

InChI=1S/C18H16N2O2S/c1-11(21)12-5-4-6-13(9-12)22-17-16-14-7-2-3-8-15(14)23-18(16)20-10-19-17/h4-6,9-10H,2-3,7-8H2,1H3

InChIKey

STAQHFQLHGDVFW-UHFFFAOYSA-N

Compound name

1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 324.09326 Da
Monoisotopic Mass: 4.3
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]+	325.100536	173.3
[M+Na]+	347.082478	182.8
[M-H]-	323.085984	179.5
[M+NH4]+	342.127083	189.1
[M+K]+	363.056418	177.4
[M+H-H2O]+	307.090520	165.1
[M+HCOO]-	369.091461	187.4
[M+CH3COO]-	383.107111	184.4
[M+Na-2H]-	345.067926	175.7
[M]+	324.09271142	176.9
[M]-	324.09380858	176.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.