CID 245503

3,4-dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester

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

111
Patents

260.03546 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04274 154.7
[M+Na]+ 283.02468 162.7
[M-H]- 259.02818 156.4
[M+NH4]+ 278.06928 172.6
[M+K]+ 298.99862 161.0
[M+H-H2O]+ 243.03272 149.7
[M+HCOO]- 305.03366 170.8
[M+CH3COO]- 319.04931 187.8
[M+Na-2H]- 281.01013 152.4
[M]+ 260.03491 161.1
[M]- 260.03601 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe