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

17
Patents

416.18668 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19396 200.6
[M+Na]+ 439.17590 203.3
[M-H]- 415.17940 205.3
[M+NH4]+ 434.22050 207.8
[M+K]+ 455.14984 197.6
[M+H-H2O]+ 399.18394 188.9
[M+HCOO]- 461.18488 210.2
[M+CH3COO]- 475.20053 223.1
[M+Na-2H]- 437.16135 199.2
[M]+ 416.18613 201.9
[M]- 416.18723 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