CID 5143337

71228-00-7

Structural Information

Molecular Formula

C₂₃H₂₈O₂

SMILES

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

InChI

InChI=1S/C23H28O2/c1-22(2,3)18-11-7-16(8-12-18)20(24)15-21(25)17-9-13-19(14-10-17)23(4,5)6/h7-14H,15H2,1-6H3

InChIKey

YSRSPEXTCODDAD-UHFFFAOYSA-N

Compound name

1,3-bis(4-tert-butylphenyl)propane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 679
Patents: 336.20892 Da
Monoisotopic Mass: 6.5
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]+	337.216196	181.6
[M+Na]+	359.198138	187.2
[M-H]-	335.201644	188.1
[M+NH4]+	354.242743	195.5
[M+K]+	375.172078	183.5
[M+H-H2O]+	319.206180	174.5
[M+HCOO]-	381.207121	198.7
[M+CH3COO]-	395.222771	214.8
[M+Na-2H]-	357.183586	183.2
[M]+	336.20837142	183.9
[M]-	336.20946858	183.9

Literature stripe

literature stripe

Patent stripe

patents stripe