CID 205329

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

Structural Information

Molecular Formula
C20H25NO2
SMILES
C1CCC(C1)(C2=CC=CC=C2)C(=O)OCC#CCN3CCCC3
InChI
InChI=1S/C20H25NO2/c22-19(23-17-9-8-16-21-14-6-7-15-21)20(12-4-5-13-20)18-10-2-1-3-11-18/h1-3,10-11H,4-7,12-17H2
InChIKey
LEOJETMTTVXGJG-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-ylbut-2-ynyl 1-phenylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 180.1
[M+Na]+ 334.17776 186.6
[M-H]- 310.18126 184.2
[M+NH4]+ 329.22236 195.6
[M+K]+ 350.15170 177.9
[M+H-H2O]+ 294.18580 165.2
[M+HCOO]- 356.18674 192.7
[M+CH3COO]- 370.20239 187.8
[M+Na-2H]- 332.16321 177.0
[M]+ 311.18799 170.8
[M]- 311.18909 170.8
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.