CID 245503

1822-66-8

Structural Information

Molecular Formula

C₁₀H₁₂O₆S

SMILES

CCOC(=O)C1=C(C(=C(S1)C(=O)OCC)O)O

InChI

InChI=1S/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3

InChIKey

YOKOBAHUBJPMGP-UHFFFAOYSA-N

Compound name

diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 105
Patents: 260.03546 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]+	261.04274	157.7
[M+Na]+	283.02468	165.2
[M+NH4]+	278.06928	162.6
[M+K]+	298.99862	162.9
[M-H]-	259.02818	155.2
[M+Na-2H]-	281.01013	157.7
[M]+	260.03491	158.0
[M]-	260.03601	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe