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: 172
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]+	124.11208	126.3
[M+Na]+	146.09402	137.0
[M+NH4]+	141.13862	136.4
[M+K]+	162.06796	131.9
[M-H]-	122.09752	128.1
[M+Na-2H]-	144.07947	131.2
[M]+	123.10425	128.1
[M]-	123.10535	128.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe