CID 12455336

5-ethyl-2-formylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
CCC1=CC(=C(S1)C=O)C(=O)O
InChI
InChI=1S/C8H8O3S/c1-2-5-3-6(8(10)11)7(4-9)12-5/h3-4H,2H2,1H3,(H,10,11)
InChIKey
AEDBMWYRAHGWIG-UHFFFAOYSA-N
Compound name
5-ethyl-2-formylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01941 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 136.8
[M+Na]+ 207.008628 146.3
[M-H]- 183.012134 140.1
[M+NH4]+ 202.053233 158.6
[M+K]+ 222.982568 143.7
[M+H-H2O]+ 167.016670 132.2
[M+HCOO]- 229.017611 155.6
[M+CH3COO]- 243.033261 177.0
[M+Na-2H]- 204.994076 137.0
[M]+ 184.01886142 140.5
[M]- 184.01995858 140.5
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

No patent data available for this compound.