CID 3087243

113649-44-8

Structural Information

Molecular Formula
C23H29NO3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC(CN2CCCC2)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO3/c1-2-3-17-26-21-13-11-20(12-14-21)23(25)27-22(18-24-15-7-8-16-24)19-9-5-4-6-10-19/h4-6,9-14,22H,2-3,7-8,15-18H2,1H3
InChIKey
AFEPQTPVQHNUAW-UHFFFAOYSA-N
Compound name
(1-phenyl-2-pyrrolidin-1-ylethyl) 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.21475 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.222026 192.2
[M+Na]+ 390.203968 194.2
[M-H]- 366.207474 198.9
[M+NH4]+ 385.248573 203.7
[M+K]+ 406.177908 190.2
[M+H-H2O]+ 350.212010 181.9
[M+HCOO]- 412.212951 210.2
[M+CH3COO]- 426.228601 215.2
[M+Na-2H]- 388.189416 190.0
[M]+ 367.21420142 192.6
[M]- 367.21529858 192.6
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.