CID 205865

3-pyrrolidinemethanol, alpha-ethyl-1-methyl-alpha-phenyl-, propionate (ester), fumarate (1:1)

Structural Information

Molecular Formula
C17H25NO2
SMILES
CCC(=O)OC(CC)(C1CCN(C1)C)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO2/c1-4-16(19)20-17(5-2,14-9-7-6-8-10-14)15-11-12-18(3)13-15/h6-10,15H,4-5,11-13H2,1-3H3
InChIKey
GVNNTSYXCWHSKN-UHFFFAOYSA-N
Compound name
[1-(1-methylpyrrolidin-3-yl)-1-phenylpropyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.195816 168.5
[M+Na]+ 298.177758 173.0
[M-H]- 274.181264 173.0
[M+NH4]+ 293.222363 184.9
[M+K]+ 314.151698 170.4
[M+H-H2O]+ 258.185800 160.9
[M+HCOO]- 320.186741 186.5
[M+CH3COO]- 334.202391 199.1
[M+Na-2H]- 296.163206 169.4
[M]+ 275.18799142 168.5
[M]- 275.18908858 168.5
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.