CID 10244953

Piperettine

Structural Information

Molecular Formula
C19H21NO3
SMILES
C1CCN(CC1)C(=O)/C=C/C=C/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+
InChIKey
DLKOUKNODPCIHZ-UMYWTXKFSA-N
Compound name
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

96
Patents

311.15213 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 176.5
[M+Na]+ 334.14135 187.0
[M+NH4]+ 329.18595 183.1
[M+K]+ 350.11529 181.8
[M-H]- 310.14485 181.0
[M+Na-2H]- 332.12680 178.9
[M]+ 311.15158 178.9
[M]- 311.15268 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe