CID 305683

5556-24-1

Structural Information

Molecular Formula
C8H8O5S
SMILES
COC(=O)C1=CC(=C(S1)C(=O)OC)O
InChI
InChI=1S/C8H8O5S/c1-12-7(10)5-3-4(9)6(14-5)8(11)13-2/h3,9H,1-2H3
InChIKey
GIBGVHMTXFZCBN-UHFFFAOYSA-N
Compound name
dimethyl 3-hydroxythiophene-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

216.00925 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01653 143.4
[M+Na]+ 238.99847 152.3
[M-H]- 215.00197 146.7
[M+NH4]+ 234.04307 163.8
[M+K]+ 254.97241 151.4
[M+H-H2O]+ 199.00651 138.6
[M+HCOO]- 261.00745 161.6
[M+CH3COO]- 275.02310 180.8
[M+Na-2H]- 236.98392 142.9
[M]+ 216.00870 149.3
[M]- 216.00980 149.3
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