CID 205339

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

Structural Information

Molecular Formula
C21H27NO2
SMILES
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCC#CCN3CCCC3
InChI
InChI=1S/C21H27NO2/c23-20(24-18-10-9-17-22-15-7-8-16-22)21(13-5-2-6-14-21)19-11-3-1-4-12-19/h1,3-4,11-12H,2,5-8,13-18H2
InChIKey
JLJARHRPMXZKLQ-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-ylbut-2-ynyl 1-phenylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.2042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21148 184.0
[M+Na]+ 348.19342 193.7
[M+NH4]+ 343.23802 189.2
[M+K]+ 364.16736 182.5
[M-H]- 324.19692 179.7
[M+Na-2H]- 346.17887 187.6
[M]+ 325.20365 183.3
[M]- 325.20475 183.3
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.