CID 52654

Nsc 220118

Structural Information

Molecular Formula

C₁₅H₂₈N₂O

SMILES

C1CCC2CN(CC2C1)CCCN3CCOCC3

InChI

InChI=1S/C15H28N2O/c1-2-5-15-13-17(12-14(15)4-1)7-3-6-16-8-10-18-11-9-16/h14-15H,1-13H2

InChIKey

RIRPALZBRVUNDU-UHFFFAOYSA-N

Compound name

4-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.22017 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]+	253.22745	163.9
[M+Na]+	275.20939	165.0
[M-H]-	251.21289	166.3
[M+NH4]+	270.25399	178.7
[M+K]+	291.18333	162.9
[M+H-H2O]+	235.21743	154.5
[M+HCOO]-	297.21837	174.8
[M+CH3COO]-	311.23402	172.2
[M+Na-2H]-	273.19484	164.0
[M]+	252.21962	155.9
[M]-	252.22072	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe