CID 3087283

Brn 4331756

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/c18-14-12-8(5-22-14)16-9-6-23-15(19)13(9)11(12)7-3-1-2-4-10(7)17(20)21/h1-4,11,16H,5-6H2
InChIKey
TYSVAHLSIMJJSY-UHFFFAOYSA-N
Compound name
8-(2-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

6
Patents

314.0539 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.061176 165.9
[M+Na]+ 337.043118 173.2
[M-H]- 313.046624 173.8
[M+NH4]+ 332.087723 180.0
[M+K]+ 353.017058 167.2
[M+H-H2O]+ 297.051160 164.6
[M+HCOO]- 359.052101 183.7
[M+CH3COO]- 373.067751 196.7
[M+Na-2H]- 335.028566 171.1
[M]+ 314.05335142 164.9
[M]- 314.05444858 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

No literature data available for this compound.

Patent stripe

patents stripe