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]+ 217.085916 145.8
[M+Na]+ 239.067858 154.3
[M-H]- 215.071364 152.6
[M+NH4]+ 234.112463 164.3
[M+K]+ 255.041798 152.4
[M+H-H2O]+ 199.075900 140.0
[M+HCOO]- 261.076841 168.8
[M+CH3COO]- 275.092491 184.8
[M+Na-2H]- 237.053306 149.8
[M]+ 216.07809142 147.9
[M]- 216.07918858 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