CID 199126

Propinetidine

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
3
Annotation Hits

0
References

35
Patents

299.18854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.195816 172.4
[M+Na]+ 322.177758 179.3
[M-H]- 298.181264 174.2
[M+NH4]+ 317.222363 185.8
[M+K]+ 338.151698 172.5
[M+H-H2O]+ 282.185800 158.2
[M+HCOO]- 344.186741 184.1
[M+CH3COO]- 358.202391 208.8
[M+Na-2H]- 320.163206 173.3
[M]+ 299.18799142 165.6
[M]- 299.18908858 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