CID 4356445

56576-00-2

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CC1(CC(=O)C(C(=O)C1)CCC#N)C

InChI

InChI=1S/C11H15NO2/c1-11(2)6-9(13)8(4-3-5-12)10(14)7-11/h8H,3-4,6-7H2,1-2H3

InChIKey

HJRMUFGRZMVPIN-UHFFFAOYSA-N

Compound name

3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.11028 Da
Monoisotopic Mass: 0.9
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]+	194.117556	138.8
[M+Na]+	216.099498	149.1
[M-H]-	192.103004	142.7
[M+NH4]+	211.144103	158.9
[M+K]+	232.073438	145.7
[M+H-H2O]+	176.107540	128.4
[M+HCOO]-	238.108481	156.3
[M+CH3COO]-	252.124131	196.9
[M+Na-2H]-	214.084946	142.7
[M]+	193.10973142	133.5
[M]-	193.11082858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.