CID 2802914

Cds1_000238

Structural Information

Molecular Formula

C₁₈H₂₃NO₅S

SMILES

CCOC(=O)C1CC2CN(CC(C1)C2=O)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C18H23NO5S/c1-3-24-18(21)13-8-14-10-19(11-15(9-13)17(14)20)25(22,23)16-6-4-12(2)5-7-16/h4-7,13-15H,3,8-11H2,1-2H3

InChIKey

IYNUVJINQWFTIF-UHFFFAOYSA-N

Compound name

ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 365.1297 Da
Monoisotopic Mass: 1.7
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]+	366.136976	182.4
[M+Na]+	388.118918	187.7
[M-H]-	364.122424	185.9
[M+NH4]+	383.163523	195.3
[M+K]+	404.092858	184.4
[M+H-H2O]+	348.126960	175.2
[M+HCOO]-	410.127901	190.5
[M+CH3COO]-	424.143551	213.8
[M+Na-2H]-	386.104366	183.5
[M]+	365.12915142	184.3
[M]-	365.13024858	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe