CID 1889671

18741-25-8

Structural Information

Molecular Formula

C₁₇H₁₄N₂OS

SMILES

C=CCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

InChI

InChI=1S/C17H14N2OS/c1-2-12-21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h2-11H,1,12H2

InChIKey

BENXZFJLZSNAIO-UHFFFAOYSA-N

Compound name

3-phenyl-2-prop-2-enylsulfanylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 294.08267 Da
Monoisotopic Mass: 3.7
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]+	295.08995	166.0
[M+Na]+	317.07189	176.5
[M-H]-	293.07539	171.2
[M+NH4]+	312.11649	180.4
[M+K]+	333.04583	169.2
[M+H-H2O]+	277.07993	157.1
[M+HCOO]-	339.08087	182.1
[M+CH3COO]-	353.09652	177.5
[M+Na-2H]-	315.05734	170.6
[M]+	294.08212	169.2
[M]-	294.08322	169.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.