CID 58456355

1422057-35-9

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

C1C2=C(C=CC(=C2)CN)C(=O)N1

InChI

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

InChIKey

RUFMCPVWXYVFAS-UHFFFAOYSA-N

Compound name

5-(aminomethyl)-2,3-dihydroisoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 162.07932 Da
Monoisotopic Mass: -0.4
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]+	163.086596	132.3
[M+Na]+	185.068538	141.0
[M-H]-	161.072044	134.0
[M+NH4]+	180.113143	153.7
[M+K]+	201.042478	137.1
[M+H-H2O]+	145.076580	126.5
[M+HCOO]-	207.077521	154.2
[M+CH3COO]-	221.093171	176.7
[M+Na-2H]-	183.053986	137.8
[M]+	162.07877142	128.8
[M]-	162.07986858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe