CID 21186482

217464-22-7

Structural Information

Molecular Formula

C₁₅H₂₂N₂

SMILES

C1CC2CN(CC2C(C1)N)CC3=CC=CC=C3

InChI

InChI=1S/C15H22N2/c16-15-8-4-7-13-10-17(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,16H2

InChIKey

DEDUBZVXFIONOV-UHFFFAOYSA-N

Compound name

2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 230.1783 Da
Monoisotopic Mass: 2.0
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]+	231.185576	154.6
[M+Na]+	253.167518	159.1
[M-H]-	229.171024	159.1
[M+NH4]+	248.212123	173.3
[M+K]+	269.141458	154.5
[M+H-H2O]+	213.175560	146.6
[M+HCOO]-	275.176501	172.6
[M+CH3COO]-	289.192151	165.3
[M+Na-2H]-	251.152966	156.4
[M]+	230.17775142	147.4
[M]-	230.17884858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe