CID 70341

Ethyl 5-nitro-2-furoate

Structural Information

Molecular Formula
C7H7NO5
SMILES
CCOC(=O)C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
InChIKey
JMNXLAQKIHVFIC-UHFFFAOYSA-N
Compound name
ethyl 5-nitrofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

185.03242 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03970 135.6
[M+Na]+ 208.02164 143.3
[M-H]- 184.02514 140.4
[M+NH4]+ 203.06624 154.9
[M+K]+ 223.99558 140.4
[M+H-H2O]+ 168.02968 134.9
[M+HCOO]- 230.03062 161.5
[M+CH3COO]- 244.04627 173.0
[M+Na-2H]- 206.00709 143.0
[M]+ 185.03187 137.9
[M]- 185.03297 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

literature stripe

Patent stripe

patents stripe