CID 493393

Chembl346756

Structural Information

Molecular Formula
C14H13NO4S2
SMILES
C1C(OC2=CC=CC=C2O1)C3=NC(=CS3)C(=O)OCCS
InChI
InChI=1S/C14H13NO4S2/c16-14(17-5-6-20)9-8-21-13(15-9)12-7-18-10-3-1-2-4-11(10)19-12/h1-4,8,12,20H,5-7H2
InChIKey
HVDPIWKPMVSYSA-UHFFFAOYSA-N
Compound name
2-sulfanylethyl 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

323.0286 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03588 168.2
[M+Na]+ 346.01782 176.9
[M-H]- 322.02132 175.7
[M+NH4]+ 341.06242 182.3
[M+K]+ 361.99176 175.3
[M+H-H2O]+ 306.02586 162.6
[M+HCOO]- 368.02680 177.9
[M+CH3COO]- 382.04245 179.6
[M+Na-2H]- 344.00327 169.8
[M]+ 323.02805 174.2
[M]- 323.02915 174.2
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.