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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.051526	172.5
[M+Na]+	360.033468	180.7
[M-H]-	336.036974	179.8
[M+NH4]+	355.078073	186.0
[M+K]+	376.007408	178.9
[M+H-H2O]+	320.041510	166.7
[M+HCOO]-	382.042451	181.9
[M+CH3COO]-	396.058101	183.5
[M+Na-2H]-	358.018916	173.6
[M]+	337.04370142	178.8
[M]-	337.04479858	178.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.