CID 3078181

Brn 3566162

Structural Information

Molecular Formula
C15H8N2O6
SMILES
C1C2=C(C(=C3C(=N2)COC3=O)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)O1
InChI
InChI=1S/C15H8N2O6/c18-14-12-9(5-22-14)16-10-6-23-15(19)13(10)11(12)7-1-3-8(4-2-7)17(20)21/h1-4H,5-6H2
InChIKey
KMDVIIHMRFJDFW-UHFFFAOYSA-N
Compound name
8-(4-nitrophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.03824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04552 165.2
[M+Na]+ 335.02746 173.9
[M-H]- 311.03096 174.9
[M+NH4]+ 330.07206 180.2
[M+K]+ 351.00140 168.6
[M+H-H2O]+ 295.03550 163.6
[M+HCOO]- 357.03644 185.9
[M+CH3COO]- 371.05209 198.8
[M+Na-2H]- 333.01291 171.5
[M]+ 312.03769 167.3
[M]- 312.03879 167.3
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

No patent data available for this compound.