CID 207073

29122-58-5

Structural Information

Molecular Formula

C₁₈H₂₈ClNO

SMILES

CCC(C)C(CN1CCCC1)C2=C(C=CC(=C2)Cl)OCC

InChI

InChI=1S/C18H28ClNO/c1-4-14(3)17(13-20-10-6-7-11-20)16-12-15(19)8-9-18(16)21-5-2/h8-9,12,14,17H,4-7,10-11,13H2,1-3H3

InChIKey

KFCXWGVCTPCYRF-UHFFFAOYSA-N

Compound name

1-[2-(5-chloro-2-ethoxyphenyl)-3-methylpentyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.18594 Da
Monoisotopic Mass: 5.3
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]+	310.193216	178.0
[M+Na]+	332.175158	182.8
[M-H]-	308.178664	182.1
[M+NH4]+	327.219763	194.0
[M+K]+	348.149098	177.9
[M+H-H2O]+	292.183200	170.3
[M+HCOO]-	354.184141	191.1
[M+CH3COO]-	368.199791	206.8
[M+Na-2H]-	330.160606	174.9
[M]+	309.18539142	179.9
[M]-	309.18648858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe