CID 14171272

118206-31-8

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CN1CCC2=C(C1=O)C=CC=C2N

InChI

InChI=1S/C10H12N2O/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-4H,5-6,11H2,1H3

InChIKey

KZGROFOZYOFEFZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 176.09496 Da
Monoisotopic Mass: 0.7
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]+	177.10224	136.4
[M+Na]+	199.08418	145.1
[M-H]-	175.08768	139.4
[M+NH4]+	194.12878	156.3
[M+K]+	215.05812	141.9
[M+H-H2O]+	159.09222	129.9
[M+HCOO]-	221.09316	157.2
[M+CH3COO]-	235.10881	183.9
[M+Na-2H]-	197.06963	142.6
[M]+	176.09441	133.3
[M]-	176.09551	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe