CID 427859

1h-isoindol-3-amine

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

C1C2=CC=CC=C2C(=N1)N

InChI

InChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)

InChIKey

MTKKGHVQPVOXIL-UHFFFAOYSA-N

Compound name

3H-isoindol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 1684
Patents: 132.06874 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]+	133.076016	123.3
[M+Na]+	155.057958	132.8
[M-H]-	131.061464	126.6
[M+NH4]+	150.102563	146.5
[M+K]+	171.031898	130.0
[M+H-H2O]+	115.066000	117.3
[M+HCOO]-	177.066941	148.1
[M+CH3COO]-	191.082591	138.0
[M+Na-2H]-	153.043406	131.6
[M]+	132.06819142	121.7
[M]-	132.06928858	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe