CID 359353

85302-07-4

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CN(C)C=C1C(=O)CCCC1=O

InChI

InChI=1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3

InChIKey

USUMAAZJCOVPIN-UHFFFAOYSA-N

Compound name

2-(dimethylaminomethylidene)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 241
Patents: 167.09464 Da
Monoisotopic Mass: 0.4
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]+	168.10192	136.4
[M+Na]+	190.08386	146.5
[M+NH4]+	185.12846	144.3
[M+K]+	206.05780	141.1
[M-H]-	166.08736	138.2
[M+Na-2H]-	188.06931	140.7
[M]+	167.09409	138.0
[M]-	167.09519	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe