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

2
Patents

168.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.2
[M+Na]+ 191.06786 143.0
[M-H]- 167.07136 137.8
[M+NH4]+ 186.11246 155.0
[M+K]+ 207.04180 142.6
[M+H-H2O]+ 151.07590 129.7
[M+HCOO]- 213.07684 156.9
[M+CH3COO]- 227.09249 177.1
[M+Na-2H]- 189.05331 138.2
[M]+ 168.07809 137.3
[M]- 168.07919 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