CID 17599849

1179363-41-7

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

C1C2=CC=CC=C2C(=O)N1CCN

InChI

InChI=1S/C10H12N2O/c11-5-6-12-7-8-3-1-2-4-9(8)10(12)13/h1-4H,5-7,11H2

InChIKey

TTYAQAZCLSOPRX-UHFFFAOYSA-N

Compound name

2-(2-aminoethyl)-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 176.09496 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]+	177.102236	136.5
[M+Na]+	199.084178	145.1
[M-H]-	175.087684	139.4
[M+NH4]+	194.128783	158.0
[M+K]+	215.058118	141.9
[M+H-H2O]+	159.092220	130.2
[M+HCOO]-	221.093161	159.5
[M+CH3COO]-	235.108811	182.3
[M+Na-2H]-	197.069626	141.9
[M]+	176.09441142	135.2
[M]-	176.09550858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe