CID 4105394

18741-31-6

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₂S

SMILES

CC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

InChI

InChI=1S/C17H14N2O2S/c1-12(20)11-22-17-18-15-10-6-5-9-14(15)16(21)19(17)13-7-3-2-4-8-13/h2-10H,11H2,1H3

InChIKey

HYFYOEZSWVIWQR-UHFFFAOYSA-N

Compound name

2-(2-oxopropylsulfanyl)-3-phenylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.0776 Da
Monoisotopic Mass: 2.8
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]+	311.084876	169.4
[M+Na]+	333.066818	179.3
[M-H]-	309.070324	174.7
[M+NH4]+	328.111423	183.0
[M+K]+	349.040758	173.1
[M+H-H2O]+	293.074860	160.5
[M+HCOO]-	355.075801	184.7
[M+CH3COO]-	369.091451	180.6
[M+Na-2H]-	331.052266	173.2
[M]+	310.07705142	173.5
[M]-	310.07814858	173.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.