CID 409979

Octahydroisoindole

Structural Information

Molecular Formula

C₈H₁₅N

SMILES

C1CCC2CNCC2C1

InChI

InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2

InChIKey

ODSNARDHJFFSRH-UHFFFAOYSA-N

Compound name

2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 12981
Patents: 125.12045 Da
Monoisotopic Mass: 1.7
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]+	126.12773	128.2
[M+Na]+	148.10967	132.9
[M-H]-	124.11317	128.7
[M+NH4]+	143.15427	150.8
[M+K]+	164.08361	130.5
[M+H-H2O]+	108.11771	122.3
[M+HCOO]-	170.11865	145.1
[M+CH3COO]-	184.13430	140.2
[M+Na-2H]-	146.09512	132.9
[M]+	125.11990	120.1
[M]-	125.12100	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe