CID 2815236

Maybridge2_000294

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

C1CS(=O)(=O)CCN1CC2COC3=CC=CC=C3O2

InChI

InChI=1S/C13H17NO4S/c15-19(16)7-5-14(6-8-19)9-11-10-17-12-3-1-2-4-13(12)18-11/h1-4,11H,5-10H2

InChIKey

KLUQOAISZAWDNK-UHFFFAOYSA-N

Compound name

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 283.08783 Da
Monoisotopic Mass: 0.9
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]+	284.095106	158.6
[M+Na]+	306.077048	165.5
[M-H]-	282.080554	165.3
[M+NH4]+	301.121653	173.6
[M+K]+	322.050988	164.8
[M+H-H2O]+	266.085090	151.2
[M+HCOO]-	328.086031	169.4
[M+CH3COO]-	342.101681	169.7
[M+Na-2H]-	304.062496	164.3
[M]+	283.08728142	158.5
[M]-	283.08837858	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.