CID 3074777

161443-21-6

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S₂

SMILES

COC1=CC=CC=C1OCC2N(CCS2)C(=O)CS(=O)C

InChI

InChI=1S/C14H19NO4S2/c1-18-11-5-3-4-6-12(11)19-9-14-15(7-8-20-14)13(16)10-21(2)17/h3-6,14H,7-10H2,1-2H3

InChIKey

NZGIQBUNBPRDHK-UHFFFAOYSA-N

Compound name

1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-methylsulfinylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 329.07556 Da
Monoisotopic Mass: 1.2
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]+	330.08284	173.9
[M+Na]+	352.06478	180.1
[M-H]-	328.06828	178.7
[M+NH4]+	347.10938	188.9
[M+K]+	368.03872	176.7
[M+H-H2O]+	312.07282	167.2
[M+HCOO]-	374.07376	183.6
[M+CH3COO]-	388.08941	203.2
[M+Na-2H]-	350.05023	169.9
[M]+	329.07501	178.7
[M]-	329.07611	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe