CID 115842

64635-92-3

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂

SMILES

CCCCC1(C(C(=O)NC(=O)C1C#N)C#N)C

InChI

InChI=1S/C12H15N3O2/c1-3-4-5-12(2)8(6-13)10(16)15-11(17)9(12)7-14/h8-9H,3-5H2,1-2H3,(H,15,16,17)

InChIKey

CBZUMPOKTUVIOS-UHFFFAOYSA-N

Compound name

4-butyl-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.11642 Da
Monoisotopic Mass: 1.8
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]+	234.123696	155.3
[M+Na]+	256.105638	165.0
[M-H]-	232.109144	157.5
[M+NH4]+	251.150243	167.5
[M+K]+	272.079578	161.0
[M+H-H2O]+	216.113680	141.2
[M+HCOO]-	278.114621	164.3
[M+CH3COO]-	292.130271	220.2
[M+Na-2H]-	254.091086	156.0
[M]+	233.11587142	146.5
[M]-	233.11696858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe