CID 5744406

102597-66-0

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC(C(=O)OC(CN1CCCC1)C2=CC=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C21H25NO3/c1-17(24-19-12-6-3-7-13-19)21(23)25-20(16-22-14-8-9-15-22)18-10-4-2-5-11-18/h2-7,10-13,17,20H,8-9,14-16H2,1H3
InChIKey
VLNBYJUVKJMTPE-UHFFFAOYSA-N
Compound name
(1-phenyl-2-pyrrolidin-1-ylethyl) 2-phenoxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.190716 183.3
[M+Na]+ 362.172658 185.0
[M-H]- 338.176164 190.1
[M+NH4]+ 357.217263 195.6
[M+K]+ 378.146598 182.0
[M+H-H2O]+ 322.180700 173.3
[M+HCOO]- 384.181641 201.0
[M+CH3COO]- 398.197291 209.1
[M+Na-2H]- 360.158106 181.8
[M]+ 339.18289142 182.1
[M]- 339.18398858 182.1
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.