CID 205333

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

Structural Information

Molecular Formula

C₂₁H₂₉NO₂

SMILES

CCN(CC)CC#CCOC(=O)C1(CCCCC1)C2=CC=CC=C2

InChI

InChI=1S/C21H29NO2/c1-3-22(4-2)17-11-12-18-24-20(23)21(15-9-6-10-16-21)19-13-7-5-8-14-19/h5,7-8,13-14H,3-4,6,9-10,15-18H2,1-2H3

InChIKey

MHPIYRNIDDODPI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 327.21982 Da
Monoisotopic Mass: 4.5
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]+	328.227096	184.3
[M+Na]+	350.209038	189.3
[M-H]-	326.212544	188.1
[M+NH4]+	345.253643	198.0
[M+K]+	366.182978	182.9
[M+H-H2O]+	310.217080	170.2
[M+HCOO]-	372.218021	197.8
[M+CH3COO]-	386.233671	217.0
[M+Na-2H]-	348.194486	184.1
[M]+	327.21927142	177.6
[M]-	327.22036858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.