CID 50394

2,4,6-cycloheptatriene-1-acetic acid, 3-(piperidinopropyl) ester, hydrochloride

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]+ 276.195816 164.0
[M+Na]+ 298.177758 164.7
[M-H]- 274.181264 168.3
[M+NH4]+ 293.222363 176.9
[M+K]+ 314.151698 166.1
[M+H-H2O]+ 258.185800 155.8
[M+HCOO]- 320.186741 180.8
[M+CH3COO]- 334.202391 198.9
[M+Na-2H]- 296.163206 166.0
[M]+ 275.18799142 158.7
[M]- 275.18908858 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.