CID 581127

3-hydroxy-thiophene-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C6H6O3S
SMILES
COC(=O)C1=C(C=CS1)O
InChI
InChI=1S/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3
InChIKey
SEMVRXMFCHXUMD-UHFFFAOYSA-N
Compound name
methyl 3-hydroxythiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

466
Patents

158.00377 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01105 129.8
[M+Na]+ 180.99299 139.1
[M-H]- 156.99649 133.1
[M+NH4]+ 176.03759 152.6
[M+K]+ 196.96693 137.7
[M+H-H2O]+ 141.00103 125.3
[M+HCOO]- 203.00197 149.1
[M+CH3COO]- 217.01762 170.0
[M+Na-2H]- 178.97844 131.6
[M]+ 158.00322 133.0
[M]- 158.00432 133.0
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