CID 2266931

216880-47-6

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

COCCCN1C(=O)C2=CC=CC=C2NC1=S

InChI

InChI=1S/C12H14N2O2S/c1-16-8-4-7-14-11(15)9-5-2-3-6-10(9)13-12(14)17/h2-3,5-6H,4,7-8H2,1H3,(H,13,17)

InChIKey

KMPHWZNAXDTNMH-UHFFFAOYSA-N

Compound name

3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 250.0776 Da
Monoisotopic Mass: 1.4
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]+	251.084876	152.4
[M+Na]+	273.066818	163.0
[M-H]-	249.070324	153.4
[M+NH4]+	268.111423	168.5
[M+K]+	289.040758	157.2
[M+H-H2O]+	233.074860	145.4
[M+HCOO]-	295.075801	167.4
[M+CH3COO]-	309.091451	190.4
[M+Na-2H]-	271.052266	156.7
[M]+	250.07705142	156.2
[M]-	250.07814858	156.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.