CID 3079601

126127-93-3

Structural Information

Molecular Formula

C₁₅H₁₉NO₄S

SMILES

CC(=O)CC(=O)N1CCSC1COC2=CC=CC=C2OC

InChI

InChI=1S/C15H19NO4S/c1-11(17)9-14(18)16-7-8-21-15(16)10-20-13-6-4-3-5-12(13)19-2/h3-6,15H,7-10H2,1-2H3

InChIKey

FYOLSEYQFRHYTG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 309.1035 Da
Monoisotopic Mass: 1.8
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]+	310.11078	171.8
[M+Na]+	332.09272	177.6
[M-H]-	308.09622	176.9
[M+NH4]+	327.13732	187.3
[M+K]+	348.06666	175.3
[M+H-H2O]+	292.10076	164.5
[M+HCOO]-	354.10170	186.6
[M+CH3COO]-	368.11735	201.7
[M+Na-2H]-	330.07817	168.7
[M]+	309.10295	175.9
[M]-	309.10405	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe