CID 462623

Chembl89514

Structural Information

Molecular Formula

C₁₃H₁₂O₄S₂

SMILES

C1=CC=C(C(=C1)C(=O)OCC2=CC=C(SS2)CO)O

InChI

InChI=1S/C13H12O4S2/c14-7-9-5-6-10(19-18-9)8-17-13(16)11-3-1-2-4-12(11)15/h1-6,14-15H,7-8H2

InChIKey

ZGRVTRUVWZUTBJ-UHFFFAOYSA-N

Compound name

[6-(hydroxymethyl)dithiin-3-yl]methyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 296.0177 Da
Monoisotopic Mass: 2.2
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]+	297.02498	161.2
[M+Na]+	319.00692	167.7
[M-H]-	295.01042	164.7
[M+NH4]+	314.05152	175.5
[M+K]+	334.98086	162.1
[M+H-H2O]+	279.01496	154.7
[M+HCOO]-	341.01590	170.8
[M+CH3COO]-	355.03155	192.7
[M+Na-2H]-	316.99237	161.5
[M]+	296.01715	163.0
[M]-	296.01825	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe