CID 2777652

3-ethoxythiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H8O3S
SMILES
CCOC1=C(SC=C1)C(=O)O
InChI
InChI=1S/C7H8O3S/c1-2-10-5-3-4-11-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey
FTKDCOINUAYGTC-UHFFFAOYSA-N
Compound name
3-ethoxythiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

220
Patents

172.01941 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 134.1
[M+Na]+ 195.008628 142.9
[M-H]- 171.012134 137.2
[M+NH4]+ 190.053233 156.3
[M+K]+ 210.982568 141.2
[M+H-H2O]+ 155.016670 129.4
[M+HCOO]- 217.017611 153.1
[M+CH3COO]- 231.033261 173.7
[M+Na-2H]- 192.994076 135.4
[M]+ 172.01886142 137.8
[M]- 172.01995858 137.8
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