CID 50394

69352-82-5

Structural Information

Molecular Formula
C17H25NO2
SMILES
C1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2
InChI
InChI=1S/C17H25NO2/c19-17(15-16-9-4-1-2-5-10-16)20-14-8-13-18-11-6-3-7-12-18/h1-2,4-5,9-10,16H,3,6-8,11-15H2
InChIKey
LLRZDLDUDSDJCB-UHFFFAOYSA-N
Compound name
3-piperidin-1-ylpropyl 2-cyclohepta-2,4,6-trien-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 164.0
[M+Na]+ 298.17776 164.7
[M-H]- 274.18126 168.3
[M+NH4]+ 293.22236 176.9
[M+K]+ 314.15170 166.1
[M+H-H2O]+ 258.18580 155.8
[M+HCOO]- 320.18674 180.8
[M+CH3COO]- 334.20239 198.9
[M+Na-2H]- 296.16321 166.0
[M]+ 275.18799 158.7
[M]- 275.18909 158.7
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.