CID 20521863

2,3,3a,4,7,7a-hexahydro-1h-isoindole

Structural Information

Molecular Formula

C₈H₁₃N

SMILES

C1C=CCC2C1CNC2

InChI

InChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2

InChIKey

HWZHYUCYEYJQTE-UHFFFAOYSA-N

Compound name

2,3,3a,4,7,7a-hexahydro-1H-isoindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 182
Patents: 123.1048 Da
Monoisotopic Mass: 1.2
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]+	124.112076	126.0
[M+Na]+	146.094018	131.7
[M-H]-	122.097524	126.9
[M+NH4]+	141.138623	148.8
[M+K]+	162.067958	129.2
[M+H-H2O]+	106.102060	120.2
[M+HCOO]-	168.103001	144.4
[M+CH3COO]-	182.118651	138.6
[M+Na-2H]-	144.079466	131.8
[M]+	123.10425142	119.4
[M]-	123.10534858	119.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe