CID 40231

Methyl 5-nitro-3,4-diphenylfuran-2-carboxylate

Structural Information

Molecular Formula
C18H13NO5
SMILES
COC(=O)C1=C(C(=C(O1)[N+](=O)[O-])C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H13NO5/c1-23-18(20)16-14(12-8-4-2-5-9-12)15(17(24-16)19(21)22)13-10-6-3-7-11-13/h2-11H,1H3
InChIKey
AJKRLFVGAWNBKP-UHFFFAOYSA-N
Compound name
methyl 5-nitro-3,4-diphenylfuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.07938 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08666 174.1
[M+Na]+ 346.06860 180.5
[M-H]- 322.07210 185.2
[M+NH4]+ 341.11320 187.1
[M+K]+ 362.04254 174.5
[M+H-H2O]+ 306.07664 170.3
[M+HCOO]- 368.07758 198.9
[M+CH3COO]- 382.09323 200.4
[M+Na-2H]- 344.05405 178.7
[M]+ 323.07883 175.9
[M]- 323.07993 175.9
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

No patent data available for this compound.