CID 205331

Cyclopentanecarboxylic acid, 1-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₇NO₂

SMILES

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

InChI

InChI=1S/C20H27NO2/c1-3-21(4-2)16-10-11-17-23-19(22)20(14-8-9-15-20)18-12-6-5-7-13-18/h5-7,12-13H,3-4,8-9,14-17H2,1-2H3

InChIKey

NCKSZKCNJBBZKY-UHFFFAOYSA-N

Compound name

4-(diethylamino)but-2-ynyl 1-phenylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 313.2042 Da
Monoisotopic Mass: 4.0
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]+	314.211476	182.0
[M+Na]+	336.193418	188.3
[M-H]-	312.196924	186.3
[M+NH4]+	331.238023	198.0
[M+K]+	352.167358	181.8
[M+H-H2O]+	296.201460	168.2
[M+HCOO]-	358.202401	197.8
[M+CH3COO]-	372.218051	214.0
[M+Na-2H]-	334.178866	181.0
[M]+	313.20365142	176.9
[M]-	313.20474858	176.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe