CID 364842

Mebroqualone

Structural Information

Molecular Formula

C₁₅H₁₁BrN₂O

SMILES

CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Br

InChI

InChI=1S/C15H11BrN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3

InChIKey

NBUSAPJNASSKBP-UHFFFAOYSA-N

Compound name

3-(2-bromophenyl)-2-methylquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 314.0055 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]+	315.012776	161.3
[M+Na]+	336.994718	175.1
[M-H]-	312.998224	169.5
[M+NH4]+	332.039323	178.5
[M+K]+	352.968658	162.4
[M+H-H2O]+	297.002760	159.4
[M+HCOO]-	359.003701	180.4
[M+CH3COO]-	373.019351	175.6
[M+Na-2H]-	334.980166	169.9
[M]+	314.00495142	181.3
[M]-	314.00604858	181.3

Literature stripe

literature stripe

Patent stripe

patents stripe