CID 63151

4(3h)-quinazolinone, 2-((2-imidazolin-2-ylmethyl)thio)-3-phenyl-, monohydrobromide

Structural Information

Molecular Formula

C₁₈H₁₆N₄OS

SMILES

C1CN=C(N1)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4

InChI

InChI=1S/C18H16N4OS/c23-17-14-8-4-5-9-15(14)21-18(24-12-16-19-10-11-20-16)22(17)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)

InChIKey

NMIMLUSIPSEHCZ-UHFFFAOYSA-N

Compound name

2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-3-phenylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 336.1045 Da
Monoisotopic Mass: 2.4
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]+	337.111776	177.0
[M+Na]+	359.093718	187.0
[M-H]-	335.097224	181.5
[M+NH4]+	354.138323	187.8
[M+K]+	375.067658	178.7
[M+H-H2O]+	319.101760	167.1
[M+HCOO]-	381.102701	189.5
[M+CH3COO]-	395.118351	186.6
[M+Na-2H]-	357.079166	179.0
[M]+	336.10395142	177.5
[M]-	336.10504858	177.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.