CID 59117

101914-04-9

Structural Information

Molecular Formula

C₁₆H₂₇NO₃

SMILES

CCCCCC(CC#C)(C(=O)OC1(CCNCC1)C)O

InChI

InChI=1S/C16H27NO3/c1-4-6-7-9-16(19,8-5-2)14(18)20-15(3)10-12-17-13-11-15/h2,17,19H,4,6-13H2,1,3H3

InChIKey

CVFSIFYGTFVJEQ-UHFFFAOYSA-N

Compound name

(4-methylpiperidin-4-yl) 2-hydroxy-2-prop-2-ynylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.1991 Da
Monoisotopic Mass: 2.5
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]+	282.206376	170.2
[M+Na]+	304.188318	175.3
[M-H]-	280.191824	167.3
[M+NH4]+	299.232923	183.4
[M+K]+	320.162258	170.6
[M+H-H2O]+	264.196360	158.6
[M+HCOO]-	326.197301	177.6
[M+CH3COO]-	340.212951	201.3
[M+Na-2H]-	302.173766	171.2
[M]+	281.19855142	162.3
[M]-	281.19964858	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.