CID 246512

Nsc59667

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1=CC2C3C(C1O2)C(=O)NNC3=O
InChI
InChI=1S/C8H8N2O3/c11-7-5-3-1-2-4(13-3)6(5)8(12)10-9-7/h1-6H,(H,9,11)(H,10,12)
InChIKey
GWMSMAWDTUYDPK-UHFFFAOYSA-N
Compound name
11-oxa-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 135.1
[M+Na]+ 203.042718 144.2
[M-H]- 179.046224 134.6
[M+NH4]+ 198.087323 156.1
[M+K]+ 219.016658 141.5
[M+H-H2O]+ 163.050760 130.5
[M+HCOO]- 225.051701 149.6
[M+CH3COO]- 239.067351 147.4
[M+Na-2H]- 201.028166 139.2
[M]+ 180.05295142 132.2
[M]- 180.05404858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.