CID 11141599

(e)-piperolein a

Structural Information

Molecular Formula
C19H25NO3
SMILES
C1CCN(CC1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C19H25NO3/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/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+
InChIKey
MIWPBXQTBYPJEF-XBXARRHUSA-N
Compound name
(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

37
Patents

315.18344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 177.9
[M+Na]+ 338.17266 180.9
[M-H]- 314.17616 183.3
[M+NH4]+ 333.21726 190.4
[M+K]+ 354.14660 178.8
[M+H-H2O]+ 298.18070 169.5
[M+HCOO]- 360.18164 192.2
[M+CH3COO]- 374.19729 204.0
[M+Na-2H]- 336.15811 178.9
[M]+ 315.18289 176.6
[M]- 315.18399 176.6
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