CID 17925787

Schembl7376827

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₃

SMILES

CC(=O)C1=C(C(=O)NCC1C2=CC=C(C=C2)Br)O

InChI

InChI=1S/C13H12BrNO3/c1-7(16)11-10(6-15-13(18)12(11)17)8-2-4-9(14)5-3-8/h2-5,10,17H,6H2,1H3,(H,15,18)

InChIKey

TTZKMDIBSUJZIB-UHFFFAOYSA-N

Compound name

4-acetyl-3-(4-bromophenyl)-5-hydroxy-2,3-dihydro-1H-pyridin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 309.00006 Da
Monoisotopic Mass: 2.1
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]+	310.007336	159.8
[M+Na]+	331.989278	170.2
[M-H]-	307.992784	165.3
[M+NH4]+	327.033883	175.8
[M+K]+	347.963218	157.7
[M+H-H2O]+	291.997320	158.9
[M+HCOO]-	353.998261	175.0
[M+CH3COO]-	368.013911	197.0
[M+Na-2H]-	329.974726	162.6
[M]+	308.99951142	175.1
[M]-	309.00060858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe