CID 3073469

149221-28-3

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CCOC(=O)C1C(CC(=CC1=O)NC2=CC=C(C=C2)C(C)(C)C)C

InChI

InChI=1S/C20H27NO3/c1-6-24-19(23)18-13(2)11-16(12-17(18)22)21-15-9-7-14(8-10-15)20(3,4)5/h7-10,12-13,18,21H,6,11H2,1-5H3

InChIKey

PUPWCJYDJOXREI-UHFFFAOYSA-N

Compound name

ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1991 Da
Monoisotopic Mass: 4.8
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]+	330.206376	179.8
[M+Na]+	352.188318	185.2
[M-H]-	328.191824	186.2
[M+NH4]+	347.232923	193.9
[M+K]+	368.162258	182.2
[M+H-H2O]+	312.196360	172.3
[M+HCOO]-	374.197301	198.8
[M+CH3COO]-	388.212951	214.9
[M+Na-2H]-	350.173766	180.2
[M]+	329.19855142	180.7
[M]-	329.19964858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.