CID 84317757

1-benzyl-3-bromo-5-methyl-1,2-dihydropyridin-2-one

Structural Information

Molecular Formula

C₁₃H₁₂BrNO

SMILES

CC1=CN(C(=O)C(=C1)Br)CC2=CC=CC=C2

InChI

InChI=1S/C13H12BrNO/c1-10-7-12(14)13(16)15(8-10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

InChIKey

MFIKGUQEHZMYSJ-UHFFFAOYSA-N

Compound name

1-benzyl-3-bromo-5-methylpyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 277.01022 Da
Monoisotopic Mass: 2.7
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]+	278.017496	151.0
[M+Na]+	299.999438	163.8
[M-H]-	276.002944	159.5
[M+NH4]+	295.044043	169.9
[M+K]+	315.973378	151.8
[M+H-H2O]+	260.007480	150.0
[M+HCOO]-	322.008421	172.3
[M+CH3COO]-	336.024071	195.9
[M+Na-2H]-	297.984886	158.5
[M]+	277.00967142	170.8
[M]-	277.01076858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe