CID 217638

39113-02-5

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

C1C2=CC=CC=C2CN(C1=O)N

InChI

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

InChIKey

LQEZHGBVYXDFBJ-UHFFFAOYSA-N

Compound name

2-amino-1,4-dihydroisoquinolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 162.07932 Da
Monoisotopic Mass: 0.1
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]+	163.08660	131.6
[M+Na]+	185.06854	139.8
[M-H]-	161.07204	134.3
[M+NH4]+	180.11314	151.7
[M+K]+	201.04248	136.8
[M+H-H2O]+	145.07658	125.1
[M+HCOO]-	207.07752	152.7
[M+CH3COO]-	221.09317	179.6
[M+Na-2H]-	183.05399	139.1
[M]+	162.07877	127.8
[M]-	162.07987	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe