CID 139597720

Dtxsid901028729

Structural Information

Molecular Formula

C₁₈H₂₃NO₂

SMILES

CCC(=N)C1C(=O)CC(CC1=O)C2=C(C=C(C=C2C)C)C

InChI

InChI=1S/C18H23NO2/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,18-19H,5,8-9H2,1-4H3

InChIKey

WRTDEAOXJLDVCI-UHFFFAOYSA-N

Compound name

2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 285.17288 Da
Monoisotopic Mass: 3.0
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]+	286.180156	166.5
[M+Na]+	308.162098	173.5
[M-H]-	284.165604	173.4
[M+NH4]+	303.206703	182.7
[M+K]+	324.136038	169.4
[M+H-H2O]+	268.170140	159.6
[M+HCOO]-	330.171081	186.1
[M+CH3COO]-	344.186731	209.9
[M+Na-2H]-	306.147546	164.6
[M]+	285.17233142	164.6
[M]-	285.17342858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.