CID 58938167

Methyl 4-(hydroxymethyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C7H8O3S
SMILES
COC(=O)C1=CC(=CS1)CO
InChI
InChI=1S/C7H8O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4,8H,3H2,1H3
InChIKey
DIWUSXANPCXFSZ-UHFFFAOYSA-N
Compound name
methyl 4-(hydroxymethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

172.01941 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 134.4
[M+Na]+ 195.008628 143.2
[M-H]- 171.012134 137.4
[M+NH4]+ 190.053233 156.6
[M+K]+ 210.982568 141.6
[M+H-H2O]+ 155.016670 129.6
[M+HCOO]- 217.017611 153.3
[M+CH3COO]- 231.033261 173.0
[M+Na-2H]- 192.994076 135.6
[M]+ 172.01886142 138.0
[M]- 172.01995858 138.0
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