CID 199126

1-phenethyl-4-(2-propynyl)-4-piperidinol propionate

Structural Information

Molecular Formula
C19H25NO2
SMILES
CCC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)CC#C
InChI
InChI=1S/C19H25NO2/c1-3-11-19(22-18(21)4-2)12-15-20(16-13-19)14-10-17-8-6-5-7-9-17/h1,5-9H,4,10-16H2,2H3
InChIKey
BPWLAJREXKWKSB-UHFFFAOYSA-N
Compound name
[1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

299.18854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 172.4
[M+Na]+ 322.17776 179.3
[M-H]- 298.18126 174.2
[M+NH4]+ 317.22236 185.8
[M+K]+ 338.15170 172.5
[M+H-H2O]+ 282.18580 158.2
[M+HCOO]- 344.18674 184.1
[M+CH3COO]- 358.20239 208.8
[M+Na-2H]- 320.16321 173.3
[M]+ 299.18799 165.6
[M]- 299.18909 165.6
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

patents stripe