CID 18444524

861106-66-3

Structural Information

Molecular Formula

C₉H₉BrN₂O

SMILES

CN1CC2=C(C=CC=C2Br)NC1=O

InChI

InChI=1S/C9H9BrN2O/c1-12-5-6-7(10)3-2-4-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)

InChIKey

SZMUQIIVLVKCCL-UHFFFAOYSA-N

Compound name

5-bromo-3-methyl-1,4-dihydroquinazolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 239.98982 Da
Monoisotopic Mass: 1.4
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]+	240.997096	142.7
[M+Na]+	262.979038	155.0
[M-H]-	238.982544	146.1
[M+NH4]+	258.023643	162.2
[M+K]+	278.952978	143.0
[M+H-H2O]+	222.987080	142.4
[M+HCOO]-	284.988021	158.4
[M+CH3COO]-	299.003671	187.1
[M+Na-2H]-	260.964486	150.5
[M]+	239.98927142	158.5
[M]-	239.99036858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe