CID 59463814

860368-23-6

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

C1CCC2=C(C1)C(=CNC2=O)Br

InChI

InChI=1S/C9H10BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h5H,1-4H2,(H,11,12)

InChIKey

NPTZFIQKKHWANG-UHFFFAOYSA-N

Compound name

4-bromo-5,6,7,8-tetrahydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 226.99458 Da
Monoisotopic Mass: 1.6
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]+	228.001856	139.6
[M+Na]+	249.983798	151.0
[M-H]-	225.987304	144.1
[M+NH4]+	245.028403	160.6
[M+K]+	265.957738	139.2
[M+H-H2O]+	209.991840	139.9
[M+HCOO]-	271.992781	156.6
[M+CH3COO]-	286.008431	154.0
[M+Na-2H]-	247.969246	148.0
[M]+	226.99403142	154.5
[M]-	226.99512858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe