CID 379431

Nsc663976

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1CC2C=CC1C3(C2(C(=O)NC3=O)C#N)C#N
InChI
InChI=1S/C12H9N3O2/c13-5-11-7-1-2-8(4-3-7)12(11,6-14)10(17)15-9(11)16/h1-2,7-8H,3-4H2,(H,15,16,17)
InChIKey
FAGSLJFCHIOLDZ-UHFFFAOYSA-N
Compound name
3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06947 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 162.5
[M+Na]+ 250.058688 175.5
[M-H]- 226.062194 162.9
[M+NH4]+ 245.103293 180.4
[M+K]+ 266.032628 161.4
[M+H-H2O]+ 210.066730 149.5
[M+HCOO]- 272.067671 167.5
[M+CH3COO]- 286.083321 169.2
[M+Na-2H]- 248.044136 167.5
[M]+ 227.06892142 155.6
[M]- 227.07001858 155.6
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.