CID 3074752

161364-64-3

Structural Information

Molecular Formula
C14H17NO6S
SMILES
COC1=CC=CC=C1OCC2N(CCS2=O)C(=O)CC(=O)O
InChI
InChI=1S/C14H17NO6S/c1-20-10-4-2-3-5-11(10)21-9-13-15(6-7-22(13)19)12(16)8-14(17)18/h2-5,13H,6-9H2,1H3,(H,17,18)
InChIKey
DZFYSYCITSELEY-UHFFFAOYSA-N
Compound name
3-[2-[(2-methoxyphenoxy)methyl]-1-oxo-1,3-thiazolidin-3-yl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.07767 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08495 171.9
[M+Na]+ 350.06689 178.2
[M-H]- 326.07039 176.1
[M+NH4]+ 345.11149 185.9
[M+K]+ 366.04083 175.9
[M+H-H2O]+ 310.07493 165.1
[M+HCOO]- 372.07587 186.1
[M+CH3COO]- 386.09152 201.3
[M+Na-2H]- 348.05234 168.9
[M]+ 327.07712 176.4
[M]- 327.07822 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.