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

2206
Patents

126.03169 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 118.9
[M+Na]+ 149.02091 128.9
[M-H]- 125.02441 123.9
[M+NH4]+ 144.06551 142.0
[M+K]+ 164.99485 129.4
[M+H-H2O]+ 109.02895 114.8
[M+HCOO]- 171.02989 143.9
[M+CH3COO]- 185.04554 169.2
[M+Na-2H]- 147.00636 125.4
[M]+ 126.03114 121.3
[M]- 126.03224 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