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

43
Patents

158.00377 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.011046 129.8
[M+Na]+ 180.992988 139.1
[M-H]- 156.996494 133.1
[M+NH4]+ 176.037593 152.6
[M+K]+ 196.966928 137.7
[M+H-H2O]+ 141.001030 125.3
[M+HCOO]- 203.001971 149.1
[M+CH3COO]- 217.017621 170.0
[M+Na-2H]- 178.978436 131.6
[M]+ 158.00322142 133.0
[M]- 158.00431858 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