CID 76677260

Schembl28465965

Structural Information

Molecular Formula

C₂₁H₂₃NO₃

SMILES

CCC=CCC1C(CCC1=O)CC(=O)OC2=CC=CC3=C2N=CC=C3

InChI

InChI=1S/C21H23NO3/c1-2-3-4-9-17-16(11-12-18(17)23)14-20(24)25-19-10-5-7-15-8-6-13-22-21(15)19/h3-8,10,13,16-17H,2,9,11-12,14H2,1H3

InChIKey

AFOGJOMDCIQZNM-UHFFFAOYSA-N

Compound name

quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 337.1678 Da
Monoisotopic Mass: 3.7
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]+	338.175076	182.8
[M+Na]+	360.157018	188.7
[M-H]-	336.160524	188.2
[M+NH4]+	355.201623	197.6
[M+K]+	376.130958	183.3
[M+H-H2O]+	320.165060	174.2
[M+HCOO]-	382.166001	201.3
[M+CH3COO]-	396.181651	210.5
[M+Na-2H]-	358.142466	182.2
[M]+	337.16725142	183.9
[M]-	337.16834858	183.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe