CID 1382954

Ethyl 5-nitrobenzofuran-2-carboxylate

Structural Information

Molecular Formula
C11H9NO5
SMILES
CCOC(=O)C1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKey
ATHBGWVHAWGMAL-UHFFFAOYSA-N
Compound name
ethyl 5-nitro-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

235.04807 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05535 147.2
[M+Na]+ 258.03729 156.1
[M-H]- 234.04079 153.4
[M+NH4]+ 253.08189 165.8
[M+K]+ 274.01123 151.6
[M+H-H2O]+ 218.04533 146.1
[M+HCOO]- 280.04627 173.0
[M+CH3COO]- 294.06192 183.6
[M+Na-2H]- 256.02274 155.8
[M]+ 235.04752 151.7
[M]- 235.04862 151.7
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