CID 2295463

871085-49-3

Structural Information

Molecular Formula
C12H9NO5S
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)NC(=O)S2)OCC(=O)O
InChI
InChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-
InChIKey
WXMCOLGPDOYHNK-UITAMQMPSA-N
Compound name
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

108
Patents

279.02014 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.02742 162.1
[M+Na]+ 302.00936 171.0
[M+NH4]+ 297.05396 167.2
[M+K]+ 317.98330 167.0
[M-H]- 278.01286 161.5
[M+Na-2H]- 299.99481 164.4
[M]+ 279.01959 163.1
[M]- 279.02069 163.1
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

patents stripe