CID 94882

Methyl 5-nitro-2-furoate

Structural Information

Molecular Formula
C6H5NO5
SMILES
COC(=O)C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
InChIKey
UTLKCGPAJUYGOM-UHFFFAOYSA-N
Compound name
methyl 5-nitrofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

234
Patents

171.01677 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.02405 130.4
[M+Na]+ 194.00599 141.5
[M+NH4]+ 189.05059 137.3
[M+K]+ 209.97993 142.7
[M-H]- 170.00949 132.7
[M+Na-2H]- 191.99144 134.2
[M]+ 171.01622 132.2
[M]- 171.01732 132.2
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