CID 696887

29745-29-7

Structural Information

Molecular Formula

C₁₆H₁₄N₂OS

SMILES

C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=S

InChI

InChI=1S/C16H14N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)

InChIKey

QOJUHPLKZASWIX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 13
Patents: 282.08267 Da
Monoisotopic Mass: 3.2
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]+	283.08995	162.2
[M+Na]+	305.07189	179.0
[M+NH4]+	300.11649	171.0
[M+K]+	321.04583	167.8
[M-H]-	281.07539	166.6
[M+Na-2H]-	303.05734	171.3
[M]+	282.08212	166.5
[M]-	282.08322	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe