CID 24846943

3-quinuclidyl-2-thienyl(isopropenyl)glycolate

Structural Information

Molecular Formula

C₁₆H₂₁NO₃S

SMILES

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

InChI

InChI=1S/C16H21NO3S/c1-10(2)12-5-8-21-15(12)14(18)16(19)20-13-9-17-6-3-11(13)4-7-17/h5,8,11,13-14,18H,1,3-4,6-7,9H2,2H3

InChIKey

XNSVDTZPCHJQSE-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(3-prop-1-en-2-ylthiophen-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.1242 Da
Monoisotopic Mass: 2.9
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]+	308.131476	170.2
[M+Na]+	330.113418	172.2
[M-H]-	306.116924	166.5
[M+NH4]+	325.158023	189.4
[M+K]+	346.087358	169.9
[M+H-H2O]+	290.121460	166.1
[M+HCOO]-	352.122401	172.5
[M+CH3COO]-	366.138051	177.7
[M+Na-2H]-	328.098866	172.3
[M]+	307.12365142	173.4
[M]-	307.12474858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.