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 184.3
[M+Na]+ 350.20904 189.3
[M-H]- 326.21254 188.1
[M+NH4]+ 345.25364 198.0
[M+K]+ 366.18298 182.9
[M+H-H2O]+ 310.21708 170.2
[M+HCOO]- 372.21802 197.8
[M+CH3COO]- 386.23367 217.0
[M+Na-2H]- 348.19449 184.1
[M]+ 327.21927 177.6
[M]- 327.22037 177.6
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.