CID 50390

2,4,6-cycloheptatriene-1-acetic acid, 3-morpholinopropyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

C1COCCN1CCCOC(=O)CC2C=CC=CC=C2

InChI

InChI=1S/C16H23NO3/c18-16(14-15-6-3-1-2-4-7-15)20-11-5-8-17-9-12-19-13-10-17/h1-4,6-7,15H,5,8-14H2

InChIKey

PNMRIDKJIDNZAF-UHFFFAOYSA-N

Compound name

3-morpholin-4-ylpropyl 2-cyclohepta-2,4,6-trien-1-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.175076	162.2
[M+Na]+	300.157018	163.4
[M-H]-	276.160524	167.3
[M+NH4]+	295.201623	173.7
[M+K]+	316.130958	166.5
[M+H-H2O]+	260.165060	153.9
[M+HCOO]-	322.166001	178.7
[M+CH3COO]-	336.181651	198.0
[M+Na-2H]-	298.142466	165.5
[M]+	277.16725142	158.5
[M]-	277.16834858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.