CID 63512

72882-80-5

Structural Information

Molecular Formula

C₂₃H₁₆BrN₃OS

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=O)N2CCC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C23H16BrN3OS/c24-16-10-11-18-17(14-16)23(28)27(22(26-18)15-6-2-1-3-7-15)13-12-21-25-19-8-4-5-9-20(19)29-21/h1-11,14H,12-13H2

InChIKey

LPDWASWILGNVQI-UHFFFAOYSA-N

Compound name

3-[2-(1,3-benzothiazol-2-yl)ethyl]-6-bromo-2-phenylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 461.01974 Da
Monoisotopic Mass: 5.7
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]+	462.027016	194.5
[M+Na]+	484.008958	209.6
[M-H]-	460.012464	205.6
[M+NH4]+	479.053563	207.9
[M+K]+	499.982898	195.1
[M+H-H2O]+	444.017000	192.5
[M+HCOO]-	506.017941	208.7
[M+CH3COO]-	520.033591	206.8
[M+Na-2H]-	481.994406	199.3
[M]+	461.01919142	218.2
[M]-	461.02028858	218.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.