CID 3074753

161364-65-4

Structural Information

Molecular Formula
C13H15NO5S
SMILES
C1CSC(N1C(=O)CC(=O)O)COC2=CC=CC=C2O
InChI
InChI=1S/C13H15NO5S/c15-9-3-1-2-4-10(9)19-8-12-14(5-6-20-12)11(16)7-13(17)18/h1-4,12,15H,5-8H2,(H,17,18)
InChIKey
UJWADPRUVMRVLR-UHFFFAOYSA-N
Compound name
3-[2-[(2-hydroxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0671 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07438 166.0
[M+Na]+ 320.05632 171.4
[M-H]- 296.05982 168.6
[M+NH4]+ 315.10092 180.4
[M+K]+ 336.03026 168.5
[M+H-H2O]+ 280.06436 159.4
[M+HCOO]- 342.06530 178.6
[M+CH3COO]- 356.08095 193.2
[M+Na-2H]- 318.04177 163.4
[M]+ 297.06655 167.2
[M]- 297.06765 167.2
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.