CID 63149

Brn 0760075

Structural Information

Molecular Formula

C₁₉H₂₀N₂OS

SMILES

CCCSCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C

InChI

InChI=1S/C19H20N2OS/c1-3-12-23-13-18-20-16-10-6-5-9-15(16)19(22)21(18)17-11-7-4-8-14(17)2/h4-11H,3,12-13H2,1-2H3

InChIKey

HCMBQCAGPCKIDU-UHFFFAOYSA-N

Compound name

3-(2-methylphenyl)-2-(propylsulfanylmethyl)quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 324.12964 Da
Monoisotopic Mass: 4.1
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]+	325.136916	175.8
[M+Na]+	347.118858	185.9
[M-H]-	323.122364	181.0
[M+NH4]+	342.163463	189.4
[M+K]+	363.092798	178.8
[M+H-H2O]+	307.126900	166.5
[M+HCOO]-	369.127841	191.0
[M+CH3COO]-	383.143491	186.7
[M+Na-2H]-	345.104306	178.7
[M]+	324.12909142	180.7
[M]-	324.13018858	180.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.