CID 9588802

145071-39-2

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₅S

SMILES

CO/N=C/C1=CCCN(C1)C(=O)OCCS(=O)(=O)C

InChI

InChI=1S/C11H18N2O5S/c1-17-12-8-10-4-3-5-13(9-10)11(14)18-6-7-19(2,15)16/h4,8H,3,5-7,9H2,1-2H3/b12-8+

InChIKey

FEEHXZVTPKDWCI-XYOKQWHBSA-N

Compound name

2-methylsulfonylethyl 5-[(E)-methoxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.09363 Da
Monoisotopic Mass: 0.0
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]+	291.100906	163.4
[M+Na]+	313.082848	169.1
[M-H]-	289.086354	166.3
[M+NH4]+	308.127453	178.2
[M+K]+	329.056788	167.9
[M+H-H2O]+	273.090890	156.0
[M+HCOO]-	335.091831	179.6
[M+CH3COO]-	349.107481	199.3
[M+Na-2H]-	311.068296	166.0
[M]+	290.09308142	168.3
[M]-	290.09417858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.