CID 13152844

7-amino-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

C1CNC(=O)C2=C1C=CC(=C2)N

InChI

InChI=1S/C9H10N2O/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4,10H2,(H,11,12)

InChIKey

VNUQVKZHEBCTNT-UHFFFAOYSA-N

Compound name

7-amino-3,4-dihydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 162.07932 Da
Monoisotopic Mass: 0.6
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]+	163.08660	132.1
[M+Na]+	185.06854	139.9
[M-H]-	161.07204	133.5
[M+NH4]+	180.11314	151.5
[M+K]+	201.04248	136.0
[M+H-H2O]+	145.07658	125.9
[M+HCOO]-	207.07752	151.7
[M+CH3COO]-	221.09317	177.1
[M+Na-2H]-	183.05399	139.1
[M]+	162.07877	126.4
[M]-	162.07987	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe