CID 474795

Chembl442006

Structural Information

Molecular Formula
C10H12O5S2
SMILES
CCOC(=O)C1=C(C(=C(S1)SC)C(=O)OC)O
InChI
InChI=1S/C10H12O5S2/c1-4-15-9(13)7-6(11)5(8(12)14-2)10(16-3)17-7/h11H,4H2,1-3H3
InChIKey
RTVSQGOOHJMFAS-UHFFFAOYSA-N
Compound name
2-O-ethyl 4-O-methyl 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0126 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01988 158.4
[M+Na]+ 299.00182 166.7
[M-H]- 275.00532 161.1
[M+NH4]+ 294.04642 176.5
[M+K]+ 314.97576 163.7
[M+H-H2O]+ 259.00986 153.4
[M+HCOO]- 321.01080 170.0
[M+CH3COO]- 335.02645 192.7
[M+Na-2H]- 296.98727 154.8
[M]+ 276.01205 166.0
[M]- 276.01315 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.