CID 3072372

142458-15-9

Structural Information

Molecular Formula

C₁₇H₂₁NO₃

SMILES

CCC1=CC=C(C=C1)NC2=CC(=O)C(C(C2)C)C(=O)OC

InChI

InChI=1S/C17H21NO3/c1-4-12-5-7-13(8-6-12)18-14-9-11(2)16(15(19)10-14)17(20)21-3/h5-8,10-11,16,18H,4,9H2,1-3H3

InChIKey

JUSHIWVTRFXHCW-UHFFFAOYSA-N

Compound name

methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 287.15213 Da
Monoisotopic Mass: 3.5
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]+	288.159406	166.8
[M+Na]+	310.141348	173.1
[M-H]-	286.144854	173.5
[M+NH4]+	305.185953	182.5
[M+K]+	326.115288	170.1
[M+H-H2O]+	270.149390	159.2
[M+HCOO]-	332.150331	188.4
[M+CH3COO]-	346.165981	206.1
[M+Na-2H]-	308.126796	167.8
[M]+	287.15158142	167.2
[M]-	287.15267858	167.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.