CID 380303

101931-80-0

Structural Information

Molecular Formula

C₁₅H₁₉NO₃

SMILES

CC#CC(C#CC)(C(=O)OC1CN2CCC1CC2)O

InChI

InChI=1S/C15H19NO3/c1-3-7-15(18,8-4-2)14(17)19-13-11-16-9-5-12(13)6-10-16/h12-13,18H,5-6,9-11H2,1-2H3

InChIKey

PSNXEMLZSUPRKP-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-prop-1-ynylpent-3-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 261.1365 Da
Monoisotopic Mass: 1.5
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]+	262.143776	174.9
[M+Na]+	284.125718	183.4
[M-H]-	260.129224	171.5
[M+NH4]+	279.170323	187.7
[M+K]+	300.099658	172.8
[M+H-H2O]+	244.133760	163.0
[M+HCOO]-	306.134701	173.7
[M+CH3COO]-	320.150351	218.2
[M+Na-2H]-	282.111166	177.8
[M]+	261.13595142	167.6
[M]-	261.13704858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.