CID 11788296

4,5,6,7-tetrahydroisoindole

Structural Information

Molecular Formula

C₈H₁₁N

SMILES

C1CCC2=CNC=C2C1

InChI

InChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h5-6,9H,1-4H2

InChIKey

JSHOAZBZHHEGHI-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrahydro-2H-isoindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 282
Patents: 121.08915 Da
Monoisotopic Mass: 2.1
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]+	122.09643	123.9
[M+Na]+	144.07837	130.7
[M-H]-	120.08187	125.2
[M+NH4]+	139.12297	146.9
[M+K]+	160.05231	127.9
[M+H-H2O]+	104.08641	118.2
[M+HCOO]-	166.08735	143.9
[M+CH3COO]-	180.10300	137.2
[M+Na-2H]-	142.06382	130.8
[M]+	121.08860	118.8
[M]-	121.08970	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe