CID 16206235

102571-06-2

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC#CC(C1=CCCC1)(C(=O)OC2CCN(CC2)C)O

InChI

InChI=1S/C16H23NO3/c1-3-10-16(19,13-6-4-5-7-13)15(18)20-14-8-11-17(2)12-9-14/h6,14,19H,4-5,7-9,11-12H2,1-2H3

InChIKey

KJABXOQIRIMCRE-UHFFFAOYSA-N

Compound name

(1-methylpiperidin-4-yl) 2-(cyclopenten-1-yl)-2-hydroxypent-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 1.9
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	169.1
[M+Na]+	300.157018	174.9
[M-H]-	276.160524	169.9
[M+NH4]+	295.201623	182.5
[M+K]+	316.130958	169.8
[M+H-H2O]+	260.165060	156.0
[M+HCOO]-	322.166001	178.3
[M+CH3COO]-	336.181651	200.8
[M+Na-2H]-	298.142466	167.6
[M]+	277.16725142	159.6
[M]-	277.16834858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.