CID 17862582

Methyl 3-(hydroxymethyl)thiophene-2-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

172.01941 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 134.4
[M+Na]+ 195.00863 143.2
[M-H]- 171.01213 137.4
[M+NH4]+ 190.05323 156.6
[M+K]+ 210.98257 141.6
[M+H-H2O]+ 155.01667 129.6
[M+HCOO]- 217.01761 153.3
[M+CH3COO]- 231.03326 173.0
[M+Na-2H]- 192.99408 135.6
[M]+ 172.01886 138.0
[M]- 172.01996 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