CID 10542064

129722-34-5

Structural Information

Molecular Formula

C₁₃H₁₆BrNO₂

SMILES

C1CC(=O)NC2=C1C=CC(=C2)OCCCCBr

InChI

InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)

InChIKey

URHLNHVYMNBPEO-UHFFFAOYSA-N

Compound name

7-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 417
Patents: 297.03644 Da
Monoisotopic Mass: 2.5
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]+	298.043716	160.2
[M+Na]+	320.025658	169.6
[M-H]-	296.029164	163.8
[M+NH4]+	315.070263	178.2
[M+K]+	335.999598	157.4
[M+H-H2O]+	280.033700	159.3
[M+HCOO]-	342.034641	175.9
[M+CH3COO]-	356.050291	196.6
[M+Na-2H]-	318.011106	166.4
[M]+	297.03589142	177.6
[M]-	297.03698858	177.6

Literature stripe

literature stripe

Patent stripe

patents stripe