CID 43155835

5-(4-ethylphenyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C13H12O3
SMILES
CCC1=CC=C(C=C1)C2=CC=C(O2)C(=O)O
InChI
InChI=1S/C13H12O3/c1-2-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
InChIKey
IAGPEIRSTBIHBT-UHFFFAOYSA-N
Compound name
5-(4-ethylphenyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

216.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 145.8
[M+Na]+ 239.06786 154.3
[M-H]- 215.07136 152.6
[M+NH4]+ 234.11246 164.3
[M+K]+ 255.04180 152.4
[M+H-H2O]+ 199.07590 140.0
[M+HCOO]- 261.07684 168.8
[M+CH3COO]- 275.09249 184.8
[M+Na-2H]- 237.05331 149.8
[M]+ 216.07809 147.9
[M]- 216.07919 147.9
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