CID 13783591

3-ethylfuran-2,5-dione

Structural Information

Molecular Formula
C6H6O3
SMILES
CCC1=CC(=O)OC1=O
InChI
InChI=1S/C6H6O3/c1-2-4-3-5(7)9-6(4)8/h3H,2H2,1H3
InChIKey
AXGOOCLYBPQWNG-UHFFFAOYSA-N
Compound name
3-ethylfuran-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2070
Patents

126.03169 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.038966 118.9
[M+Na]+ 149.020908 128.9
[M-H]- 125.024414 123.9
[M+NH4]+ 144.065513 142.0
[M+K]+ 164.994848 129.4
[M+H-H2O]+ 109.028950 114.8
[M+HCOO]- 171.029891 143.9
[M+CH3COO]- 185.045541 169.2
[M+Na-2H]- 147.006356 125.4
[M]+ 126.03114142 121.3
[M]- 126.03223858 121.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe