CID 493394

Chembl157793

Structural Information

Molecular Formula
C15H15NO4S2
SMILES
C1C(OC2=CC=CC=C2O1)C3=NC(=CS3)C(=O)OCCCS
InChI
InChI=1S/C15H15NO4S2/c17-15(18-6-3-7-21)10-9-22-14(16-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-2,4-5,9,13,21H,3,6-8H2
InChIKey
HPODVVZGZWGVDV-UHFFFAOYSA-N
Compound name
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

337.04425 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05153 172.5
[M+Na]+ 360.03347 180.7
[M-H]- 336.03697 179.8
[M+NH4]+ 355.07807 186.0
[M+K]+ 376.00741 178.9
[M+H-H2O]+ 320.04151 166.7
[M+HCOO]- 382.04245 181.9
[M+CH3COO]- 396.05810 183.5
[M+Na-2H]- 358.01892 173.6
[M]+ 337.04370 178.8
[M]- 337.04480 178.8
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.