CID 3079389

125602-70-2

Structural Information

Molecular Formula
C23H29ClN2O3
SMILES
CCOC(=O)CCCN1CCC(CC1)OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3
InChI
InChI=1S/C23H29ClN2O3/c1-2-28-22(27)7-5-15-26-16-12-20(13-17-26)29-23(21-6-3-4-14-25-21)18-8-10-19(24)11-9-18/h3-4,6,8-11,14,20,23H,2,5,7,12-13,15-17H2,1H3
InChIKey
PNUAKDVREOZEKA-UHFFFAOYSA-N
Compound name
ethyl 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

416.18668 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.193956 200.6
[M+Na]+ 439.175898 203.3
[M-H]- 415.179404 205.3
[M+NH4]+ 434.220503 207.8
[M+K]+ 455.149838 197.6
[M+H-H2O]+ 399.183940 188.9
[M+HCOO]- 461.184881 210.2
[M+CH3COO]- 475.200531 223.1
[M+Na-2H]- 437.161346 199.2
[M]+ 416.18613142 201.9
[M]- 416.18722858 201.9
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