CID 12520007

Methyl 4-hydroxythiophene-3-carboxylate

Structural Information

Molecular Formula
C6H6O3S
SMILES
COC(=O)C1=CSC=C1O
InChI
InChI=1S/C6H6O3S/c1-9-6(8)4-2-10-3-5(4)7/h2-3,7H,1H3
InChIKey
LYDBGZWFDPWYOF-UHFFFAOYSA-N
Compound name
methyl 4-hydroxythiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

158.00377 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe