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

0
Patents

327.21982 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 182.9
[M+Na]+ 350.20904 192.6
[M+NH4]+ 345.25364 188.0
[M+K]+ 366.18298 180.2
[M-H]- 326.21254 178.6
[M+Na-2H]- 348.19449 186.7
[M]+ 327.21927 182.3
[M]- 327.22037 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.