CID 3040110

Propiophenone, 3'-ethyl-4'-(4-pentyloxybutoxy)-3-piperidino-, hydrochloride

Structural Information

Molecular Formula
C25H41NO3
SMILES
CCCCCOCCCCOC1=C(C=C(C=C1)C(=O)CCN2CCCCC2)CC
InChI
InChI=1S/C25H41NO3/c1-3-5-9-18-28-19-10-11-20-29-25-13-12-23(21-22(25)4-2)24(27)14-17-26-15-7-6-8-16-26/h12-13,21H,3-11,14-20H2,1-2H3
InChIKey
UIWJSWJIBFJQCM-UHFFFAOYSA-N
Compound name
1-[3-ethyl-4-(4-pentoxybutoxy)phenyl]-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.30865 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.31593 206.2
[M+Na]+ 426.29787 206.4
[M-H]- 402.30137 208.4
[M+NH4]+ 421.34247 215.1
[M+K]+ 442.27181 202.0
[M+H-H2O]+ 386.30591 195.5
[M+HCOO]- 448.30685 220.8
[M+CH3COO]- 462.32250 226.7
[M+Na-2H]- 424.28332 202.8
[M]+ 403.30810 209.0
[M]- 403.30920 209.0
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.