CID 3068035

82697-76-5

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

COC1=CC(=CC(=C1OC)OC)C2NC(=O)CCS2

InChI

InChI=1S/C13H17NO4S/c1-16-9-6-8(7-10(17-2)12(9)18-3)13-14-11(15)4-5-19-13/h6-7,13H,4-5H2,1-3H3,(H,14,15)

InChIKey

RNZPUDNTBZUVDK-UHFFFAOYSA-N

Compound name

2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 283.08783 Da
Monoisotopic Mass: 1.4
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	161.8
[M+Na]+	306.077048	168.8
[M-H]-	282.080554	165.7
[M+NH4]+	301.121653	176.3
[M+K]+	322.050988	165.5
[M+H-H2O]+	266.085090	154.3
[M+HCOO]-	328.086031	175.2
[M+CH3COO]-	342.101681	196.0
[M+Na-2H]-	304.062496	161.7
[M]+	283.08728142	163.8
[M]-	283.08837858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe