CID 474796

Diethyl 3-hydroxy-5-(methylsulfanyl)-2,4-thiophenedicarboxylate

Structural Information

Molecular Formula
C11H14O5S2
SMILES
CCOC(=O)C1=C(SC(=C1O)C(=O)OCC)SC
InChI
InChI=1S/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3
InChIKey
KTJAKAXEDBGSJJ-UHFFFAOYSA-N
Compound name
diethyl 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

290.02826 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03554 162.7
[M+Na]+ 313.01748 170.5
[M-H]- 289.02098 165.2
[M+NH4]+ 308.06208 180.3
[M+K]+ 328.99142 167.4
[M+H-H2O]+ 273.02552 157.5
[M+HCOO]- 335.02646 173.9
[M+CH3COO]- 349.04211 195.6
[M+Na-2H]- 311.00293 158.7
[M]+ 290.02771 170.7
[M]- 290.02881 170.7
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

patents stripe