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

1
Patents

325.2042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.211476 183.0
[M+Na]+ 348.193418 188.2
[M-H]- 324.196924 186.4
[M+NH4]+ 343.238023 196.2
[M+K]+ 364.167358 179.2
[M+H-H2O]+ 308.201460 167.5
[M+HCOO]- 370.202401 193.2
[M+CH3COO]- 384.218051 208.8
[M+Na-2H]- 346.178866 180.9
[M]+ 325.20365142 171.8
[M]- 325.20474858 171.8
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

patents stripe