CID 3048226

63886-28-2

Structural Information

Molecular Formula

C₁₆H₂₂ClNO₂

SMILES

COC1=CC(=C2CCCC(C2=C1OC)N3CCCC3)Cl

InChI

InChI=1S/C16H22ClNO2/c1-19-14-10-12(17)11-6-5-7-13(15(11)16(14)20-2)18-8-3-4-9-18/h10,13H,3-9H2,1-2H3

InChIKey

AZBDCBMLONGJAW-UHFFFAOYSA-N

Compound name

1-(5-chloro-7,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.1339 Da
Monoisotopic Mass: 3.6
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]+	296.141176	170.0
[M+Na]+	318.123118	177.3
[M-H]-	294.126624	175.5
[M+NH4]+	313.167723	188.0
[M+K]+	334.097058	172.3
[M+H-H2O]+	278.131160	162.8
[M+HCOO]-	340.132101	182.9
[M+CH3COO]-	354.147751	201.8
[M+Na-2H]-	316.108566	169.8
[M]+	295.13335142	170.5
[M]-	295.13444858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.