CID 120739

Metcaraphen

Structural Information

Molecular Formula

C₂₀H₃₁NO₂

SMILES

CCN(CC)CCOC(=O)C1(CCCC1)C2=CC(=C(C=C2)C)C

InChI

InChI=1S/C20H31NO2/c1-5-21(6-2)13-14-23-19(22)20(11-7-8-12-20)18-10-9-16(3)17(4)15-18/h9-10,15H,5-8,11-14H2,1-4H3

InChIKey

PZXHGLCYRMTHNF-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 1-(3,4-dimethylphenyl)cyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 355
References: 4329
Patents: 317.23547 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]+	318.242746	180.4
[M+Na]+	340.224688	184.3
[M-H]-	316.228194	187.5
[M+NH4]+	335.269293	199.0
[M+K]+	356.198628	182.2
[M+H-H2O]+	300.232730	173.2
[M+HCOO]-	362.233671	201.8
[M+CH3COO]-	376.249321	214.1
[M+Na-2H]-	338.210136	179.1
[M]+	317.23492142	182.6
[M]-	317.23601858	182.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe