CID 493392

Chembl156166

Structural Information

Molecular Formula
C16H17NO5S3
SMILES
C1C(OC2=CC=CC=C2O1)C3=NC(=CS3)C(=O)OC(CS)C(CS)O
InChI
InChI=1S/C16H17NO5S3/c18-10(6-23)14(7-24)22-16(19)9-8-25-15(17-9)13-5-20-11-3-1-2-4-12(11)21-13/h1-4,8,10,13-14,18,23-24H,5-7H2
InChIKey
ULZTVJKTSYZRPI-UHFFFAOYSA-N
Compound name
[3-hydroxy-1,4-bis(sulfanyl)butan-2-yl] 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

399.0269 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.03418 184.3
[M+Na]+ 422.01612 190.1
[M-H]- 398.01962 188.9
[M+NH4]+ 417.06072 194.1
[M+K]+ 437.99006 187.4
[M+H-H2O]+ 382.02416 179.6
[M+HCOO]- 444.02510 184.8
[M+CH3COO]- 458.04075 192.3
[M+Na-2H]- 420.00157 183.8
[M]+ 399.02635 188.9
[M]- 399.02745 188.9
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.