CID 75095

2-thiophenecarboxylic acid, 3-hydroxy-, ethyl ester

Structural Information

Molecular Formula
C7H8O3S
SMILES
CCOC(=O)C1=C(C=CS1)O
InChI
InChI=1S/C7H8O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4,8H,2H2,1H3
InChIKey
CPNCRCBYQSHUPQ-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxythiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

172.01941 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe