CID 247923

6,6-dimethyl-2,4-dioxo-3-aza-bicyclo(3.1.0)hexane-1,5-dicarbonitrile

Structural Information

Molecular Formula
C9H7N3O2
SMILES
CC1(C2(C1(C(=O)NC2=O)C#N)C#N)C
InChI
InChI=1S/C9H7N3O2/c1-7(2)8(3-10)5(13)12-6(14)9(7,8)4-11/h1-2H3,(H,12,13,14)
InChIKey
FOMVWDRGKOOUGP-UHFFFAOYSA-N
Compound name
6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

189.05383 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 148.4
[M+Na]+ 212.043048 169.3
[M-H]- 188.046554 155.6
[M+NH4]+ 207.087653 165.6
[M+K]+ 228.016988 158.2
[M+H-H2O]+ 172.051090 140.9
[M+HCOO]- 234.052031 161.3
[M+CH3COO]- 248.067681 215.0
[M+Na-2H]- 210.028496 154.9
[M]+ 189.05328142 146.7
[M]- 189.05437858 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe