CID 5320618

Piperanine

Structural Information

Molecular Formula
C17H21NO3
SMILES
C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+
InChIKey
QHWOFMXDKFORMO-XVNBXDOJSA-N
Compound name
(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

142
Patents

287.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 168.7
[M+Na]+ 310.14135 172.6
[M-H]- 286.14485 174.5
[M+NH4]+ 305.18595 182.3
[M+K]+ 326.11529 170.9
[M+H-H2O]+ 270.14939 160.7
[M+HCOO]- 332.15033 183.6
[M+CH3COO]- 346.16598 198.1
[M+Na-2H]- 308.12680 170.7
[M]+ 287.15158 166.7
[M]- 287.15268 166.7
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.