CID 458847

1-5,5'-diamino-2,2'.4,4',6,6'-hexamethyl-3,3'-biacetophenone

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

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

InChI

InChI=1S/C22H28N2O2/c1-9-17(15(7)25)11(3)21(23)13(5)19(9)20-10(2)18(16(8)26)12(4)22(24)14(20)6/h23-24H2,1-8H3

InChIKey

JOFCUXBSBIYTIO-UHFFFAOYSA-N

Compound name

1-[3-(3-acetyl-5-amino-2,4,6-trimethylphenyl)-5-amino-2,4,6-trimethylphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.2151 Da
Monoisotopic Mass: 3.7
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]+	353.222376	187.5
[M+Na]+	375.204318	197.8
[M-H]-	351.207824	195.2
[M+NH4]+	370.248923	201.4
[M+K]+	391.178258	193.5
[M+H-H2O]+	335.212360	180.4
[M+HCOO]-	397.213301	208.4
[M+CH3COO]-	411.228951	232.1
[M+Na-2H]-	373.189766	180.5
[M]+	352.21455142	190.3
[M]-	352.21564858	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.