CID 71756541

4,5-diethylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
CCC1=C(OC(=C1)C(=O)O)CC
InChI
InChI=1S/C9H12O3/c1-3-6-5-8(9(10)11)12-7(6)4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
JDBZHQQEXRAJNQ-UHFFFAOYSA-N
Compound name
4,5-diethylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

168.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 134.2
[M+Na]+ 191.067858 143.0
[M-H]- 167.071364 137.8
[M+NH4]+ 186.112463 155.0
[M+K]+ 207.041798 142.6
[M+H-H2O]+ 151.075900 129.7
[M+HCOO]- 213.076841 156.9
[M+CH3COO]- 227.092491 177.1
[M+Na-2H]- 189.053306 138.2
[M]+ 168.07809142 137.3
[M]- 168.07918858 137.3
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