CID 3075229

1h,3h-difuro(3,4-b:3',4'-e)pyridine-1,7(4h)-dione, 5,8-dihydro-8-(3-nitrophenyl)-

Structural Information

Molecular Formula
C15H10N2O6
SMILES
C1C2=C(C(C3=C(N2)COC3=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)O1
InChI
InChI=1S/C15H10N2O6/c18-14-12-9(5-22-14)16-10-6-23-15(19)13(10)11(12)7-2-1-3-8(4-7)17(20)21/h1-4,11,16H,5-6H2
InChIKey
SXHLXQBSOYNADG-UHFFFAOYSA-N
Compound name
8-(3-nitrophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.0539 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06118 165.9
[M+Na]+ 337.04312 173.2
[M-H]- 313.04662 173.8
[M+NH4]+ 332.08772 180.0
[M+K]+ 353.01706 167.2
[M+H-H2O]+ 297.05116 164.6
[M+HCOO]- 359.05210 183.7
[M+CH3COO]- 373.06775 196.7
[M+Na-2H]- 335.02857 171.1
[M]+ 314.05335 164.9
[M]- 314.05445 164.9
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