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]+ 228.07675 162.5
[M+Na]+ 250.05869 175.5
[M-H]- 226.06219 162.9
[M+NH4]+ 245.10329 180.4
[M+K]+ 266.03263 161.4
[M+H-H2O]+ 210.06673 149.5
[M+HCOO]- 272.06767 167.5
[M+CH3COO]- 286.08332 169.2
[M+Na-2H]- 248.04414 167.5
[M]+ 227.06892 155.6
[M]- 227.07002 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.