CID 981627

311787-96-9

Structural Information

Molecular Formula

C₂₁H₁₅FN₂OS

SMILES

C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)F

InChI

InChI=1S/C21H15FN2OS/c22-16-12-10-15(11-13-16)14-26-21-23-19-9-5-4-8-18(19)20(25)24(21)17-6-2-1-3-7-17/h1-13H,14H2

InChIKey

YPXYUNKUPUBRAK-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 362.0889 Da
Monoisotopic Mass: 5.0
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]+	363.096176	183.6
[M+Na]+	385.078118	194.3
[M-H]-	361.081624	190.5
[M+NH4]+	380.122723	194.8
[M+K]+	401.052058	185.6
[M+H-H2O]+	345.086160	172.1
[M+HCOO]-	407.087101	198.3
[M+CH3COO]-	421.102751	193.8
[M+Na-2H]-	383.063566	187.3
[M]+	362.08835142	185.5
[M]-	362.08944858	185.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.