CID 730117

144128-70-1

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CN(C)C1=CC=C(C=C1)C2CC(=O)CC(=O)C2

InChI

InChI=1S/C14H17NO2/c1-15(2)12-5-3-10(4-6-12)11-7-13(16)9-14(17)8-11/h3-6,11H,7-9H2,1-2H3

InChIKey

WANNTJAQMZXABU-UHFFFAOYSA-N

Compound name

5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 231.12593 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]+	232.133206	150.9
[M+Na]+	254.115148	157.0
[M-H]-	230.118654	158.7
[M+NH4]+	249.159753	169.2
[M+K]+	270.089088	155.1
[M+H-H2O]+	214.123190	143.6
[M+HCOO]-	276.124131	173.3
[M+CH3COO]-	290.139781	197.2
[M+Na-2H]-	252.100596	153.6
[M]+	231.12538142	148.9
[M]-	231.12647858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe