CID 45049051

6,6-dimethyl-2,4-dioxo-3-aza-bicyclo(3.1.1)heptane-1,5-dicarbonitrile

Structural Information

Molecular Formula
C10H9N3O2
SMILES
CC1(C2(CC1(C(=O)NC2=O)C#N)C#N)C
InChI
InChI=1S/C10H9N3O2/c1-8(2)9(4-11)3-10(8,5-12)7(15)13-6(9)14/h3H2,1-2H3,(H,13,14,15)
InChIKey
UGIVUHQOHLFAHW-UHFFFAOYSA-N
Compound name
6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.1]heptane-1,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.06947 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.07675 160.9
[M+Na]+ 226.05869 172.7
[M-H]- 202.06219 162.2
[M+NH4]+ 221.10329 175.2
[M+K]+ 242.03263 166.2
[M+H-H2O]+ 186.06673 147.1
[M+HCOO]- 248.06767 166.4
[M+CH3COO]- 262.08332 219.6
[M+Na-2H]- 224.04414 167.1
[M]+ 203.06892 161.6
[M]- 203.07002 161.6
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.