CID 165360334

Dhhncozetcnqlt-uhfffaoysa-n

Structural Information

Molecular Formula
C20H27NO2
SMILES
CCC(=O)OC1(CCN(CC1C)CCC2=CC=CC=C2)CC#C
InChI
InChI=1S/C20H27NO2/c1-4-12-20(23-19(22)5-2)13-15-21(16-17(20)3)14-11-18-9-7-6-8-10-18/h1,6-10,17H,5,11-16H2,2-3H3
InChIKey
XSZDNTVATBCEKL-UHFFFAOYSA-N
Compound name
[3-methyl-1-(2-phenylethyl)-4-prop-2-ynylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.2042 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.211476 175.5
[M+Na]+ 336.193418 182.7
[M-H]- 312.196924 177.5
[M+NH4]+ 331.238023 188.7
[M+K]+ 352.167358 175.9
[M+H-H2O]+ 296.201460 161.4
[M+HCOO]- 358.202401 186.8
[M+CH3COO]- 372.218051 212.5
[M+Na-2H]- 334.178866 175.4
[M]+ 313.20365142 169.3
[M]- 313.20474858 169.3
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.