CID 4419834

3-butyl-2-[(difluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula

C₁₃H₁₄F₂N₂OS

SMILES

CCCCN1C(=O)C2=CC=CC=C2N=C1SC(F)F

InChI

InChI=1S/C13H14F2N2OS/c1-2-3-8-17-11(18)9-6-4-5-7-10(9)16-13(17)19-12(14)15/h4-7,12H,2-3,8H2,1H3

InChIKey

PWOTWCDOCAJTTO-UHFFFAOYSA-N

Compound name

3-butyl-2-(difluoromethylsulfanyl)quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 284.0795 Da
Monoisotopic Mass: 4.0
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]+	285.086776	158.6
[M+Na]+	307.068718	168.7
[M-H]-	283.072224	158.0
[M+NH4]+	302.113323	173.8
[M+K]+	323.042658	163.2
[M+H-H2O]+	267.076760	149.2
[M+HCOO]-	329.077701	171.1
[M+CH3COO]-	343.093351	200.7
[M+Na-2H]-	305.054166	160.5
[M]+	284.07895142	161.1
[M]-	284.08004858	161.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.