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]+ 185.02669 136.8
[M+Na]+ 207.00863 146.3
[M-H]- 183.01213 140.1
[M+NH4]+ 202.05323 158.6
[M+K]+ 222.98257 143.7
[M+H-H2O]+ 167.01667 132.2
[M+HCOO]- 229.01761 155.6
[M+CH3COO]- 243.03326 177.0
[M+Na-2H]- 204.99408 137.0
[M]+ 184.01886 140.5
[M]- 184.01996 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.