CID 20366

4355-15-1

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

C1CCC2(CC1)C(C(=O)NC(=O)C2C#N)C#N

InChI

InChI=1S/C12H13N3O2/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8-9H,1-5H2,(H,15,16,17)

InChIKey

YDDZHTSOBDNNMZ-UHFFFAOYSA-N

Compound name

2,4-dioxo-3-azaspiro[5.5]undecane-1,5-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 40
Patents: 231.10077 Da
Monoisotopic Mass: 1.5
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]+	232.10805	158.5
[M+Na]+	254.08999	168.1
[M-H]-	230.09349	161.2
[M+NH4]+	249.13459	170.6
[M+K]+	270.06393	161.2
[M+H-H2O]+	214.09803	143.9
[M+HCOO]-	276.09897	165.5
[M+CH3COO]-	290.11462	217.5
[M+Na-2H]-	252.07544	159.3
[M]+	231.10022	145.5
[M]-	231.10132	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe