CID 493395

Chembl156866

Structural Information

Molecular Formula
C15H15NO5S2
SMILES
C1C(OC2=CC=CC=C2O1)C3=NC(=CS3)C(=O)OCC(CS)O
InChI
InChI=1S/C15H15NO5S2/c17-9(7-22)5-20-15(18)10-8-23-14(16-10)13-6-19-11-3-1-2-4-12(11)21-13/h1-4,8-9,13,17,22H,5-7H2
InChIKey
WWBMVHKTRROALT-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-sulfanylpropyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.03915 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04643 175.3
[M+Na]+ 376.02837 182.2
[M-H]- 352.03187 181.2
[M+NH4]+ 371.07297 187.2
[M+K]+ 392.00231 180.7
[M+H-H2O]+ 336.03641 169.8
[M+HCOO]- 398.03735 182.3
[M+CH3COO]- 412.05300 185.2
[M+Na-2H]- 374.01382 175.8
[M]+ 353.03860 180.8
[M]- 353.03970 180.8
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.