CID 1882576

102025-30-9

Structural Information

Molecular Formula

C₁₇H₁₆N₂OS

SMILES

CCCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

InChI

InChI=1S/C17H16N2OS/c1-2-12-21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

InChIKey

MJRNFSDAUIOIPZ-UHFFFAOYSA-N

Compound name

3-phenyl-2-propylsulfanylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 296.09833 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]+	297.105606	166.7
[M+Na]+	319.087548	176.9
[M-H]-	295.091054	171.9
[M+NH4]+	314.132153	181.2
[M+K]+	335.061488	170.2
[M+H-H2O]+	279.095590	157.7
[M+HCOO]-	341.096531	182.6
[M+CH3COO]-	355.112181	178.2
[M+Na-2H]-	317.072996	171.4
[M]+	296.09778142	170.6
[M]-	296.09887858	170.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.