CID 45049051

Refchem:538534

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.076746	160.9
[M+Na]+	226.058688	172.7
[M-H]-	202.062194	162.2
[M+NH4]+	221.103293	175.2
[M+K]+	242.032628	166.2
[M+H-H2O]+	186.066730	147.1
[M+HCOO]-	248.067671	166.4
[M+CH3COO]-	262.083321	219.6
[M+Na-2H]-	224.044136	167.1
[M]+	203.06892142	161.6
[M]-	203.07001858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.