CID 21113015

Ethyl 5-nitrofuran-3-carboxylate

Structural Information

Molecular Formula
C7H7NO5
SMILES
CCOC(=O)C1=COC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5/c1-2-12-7(9)5-3-6(8(10)11)13-4-5/h3-4H,2H2,1H3
InChIKey
MCJIQUBSSHRKKB-UHFFFAOYSA-N
Compound name
ethyl 5-nitrofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

185.03242 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.039696 135.6
[M+Na]+ 208.021638 143.3
[M-H]- 184.025144 140.4
[M+NH4]+ 203.066243 154.9
[M+K]+ 223.995578 140.4
[M+H-H2O]+ 168.029680 134.9
[M+HCOO]- 230.030621 161.5
[M+CH3COO]- 244.046271 173.0
[M+Na-2H]- 206.007086 143.0
[M]+ 185.03187142 137.9
[M]- 185.03296858 137.9
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