CID 3025359

Substanz nr. 2135

Structural Information

Molecular Formula

C₂₀H₂₄ClNO

SMILES

CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCC3

InChI

InChI=1S/C20H24ClNO/c1-20(17-7-3-2-4-8-17,18-9-11-19(21)12-10-18)23-16-15-22-13-5-6-14-22/h2-4,7-12H,5-6,13-16H2,1H3

InChIKey

XINIQAUPXOVUCJ-UHFFFAOYSA-N

Compound name

1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.15463 Da
Monoisotopic Mass: 4.6
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]+	330.161906	181.3
[M+Na]+	352.143848	186.5
[M-H]-	328.147354	188.3
[M+NH4]+	347.188453	195.7
[M+K]+	368.117788	180.1
[M+H-H2O]+	312.151890	172.2
[M+HCOO]-	374.152831	195.4
[M+CH3COO]-	388.168481	206.2
[M+Na-2H]-	350.129296	183.0
[M]+	329.15408142	181.6
[M]-	329.15517858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe