CID 380245

Nsc665726

Structural Information

Molecular Formula

C₁₇H₁₉NO₃

SMILES

C#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O

InChI

InChI=1S/C17H19NO3/c1-2-17(20,14-6-4-3-5-7-14)16(19)21-15-12-18-10-8-13(15)9-11-18/h1,3-7,13,15,20H,8-12H2

InChIKey

LBPIXGJWUMHEPZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 285.1365 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]+	286.143776	172.8
[M+Na]+	308.125718	178.9
[M-H]-	284.129224	168.5
[M+NH4]+	303.170323	188.4
[M+K]+	324.099658	169.6
[M+H-H2O]+	268.133760	161.3
[M+HCOO]-	330.134701	175.2
[M+CH3COO]-	344.150351	178.9
[M+Na-2H]-	306.111166	180.0
[M]+	285.13595142	167.5
[M]-	285.13704858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe