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

0
Patents

313.2042 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.21148 182.0
[M+Na]+ 336.19342 188.3
[M-H]- 312.19692 186.3
[M+NH4]+ 331.23802 198.0
[M+K]+ 352.16736 181.8
[M+H-H2O]+ 296.20146 168.2
[M+HCOO]- 358.20240 197.8
[M+CH3COO]- 372.21805 214.0
[M+Na-2H]- 334.17887 181.0
[M]+ 313.20365 176.9
[M]- 313.20475 176.9
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

patents stripe