CID 50392

2,4,6-cycloheptatriene-1-acetic acid, 2-piperidinoethyl ester, hydrochloride

Structural Information

Molecular Formula
C16H23NO2
SMILES
C1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2
InChI
InChI=1S/C16H23NO2/c18-16(14-15-8-4-1-2-5-9-15)19-13-12-17-10-6-3-7-11-17/h1-2,4-5,8-9,15H,3,6-7,10-14H2
InChIKey
BUTVXCKZUIGFFF-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 2-cyclohepta-2,4,6-trien-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.17288 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.180156 159.6
[M+Na]+ 284.162098 160.8
[M-H]- 260.165604 164.1
[M+NH4]+ 279.206703 173.1
[M+K]+ 300.136038 162.4
[M+H-H2O]+ 244.170140 151.6
[M+HCOO]- 306.171081 176.8
[M+CH3COO]- 320.186731 196.1
[M+Na-2H]- 282.147546 162.2
[M]+ 261.17233142 154.1
[M]- 261.17342858 154.1
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.