CID 54710749

Methyl 3-hydroxy-4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C7H8O3S
SMILES
CC1=CSC(=C1O)C(=O)OC
InChI
InChI=1S/C7H8O3S/c1-4-3-11-6(5(4)8)7(9)10-2/h3,8H,1-2H3
InChIKey
UZMIWZFUPRJXEZ-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.01941 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 133.4
[M+Na]+ 195.008628 143.1
[M-H]- 171.012134 136.9
[M+NH4]+ 190.053233 155.9
[M+K]+ 210.982568 141.4
[M+H-H2O]+ 155.016670 129.0
[M+HCOO]- 217.017611 152.3
[M+CH3COO]- 231.033261 174.2
[M+Na-2H]- 192.994076 134.1
[M]+ 172.01886142 137.4
[M]- 172.01995858 137.4
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