CID 636537

Piperyline

Structural Information

Molecular Formula
C16H17NO3
SMILES
C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+
InChIKey
GQIJYUMTOUBHSH-IJIVKGSJSA-N
Compound name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

834
Patents

271.12085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 164.2
[M+Na]+ 294.11007 169.8
[M-H]- 270.11357 170.8
[M+NH4]+ 289.15467 180.6
[M+K]+ 310.08401 167.9
[M+H-H2O]+ 254.11811 157.8
[M+HCOO]- 316.11905 182.0
[M+CH3COO]- 330.13470 193.5
[M+Na-2H]- 292.09552 165.2
[M]+ 271.12030 163.5
[M]- 271.12140 163.5
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