CID 270944

24909-18-0

Structural Information

Molecular Formula

C₂₂H₂₀O₄

SMILES

CCC1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)CC)O

InChI

InChI=1S/C22H20O4/c1-3-13-5-9-15(10-6-13)17-19(23)21(25)18(22(26)20(17)24)16-11-7-14(4-2)8-12-16/h5-12,23,26H,3-4H2,1-2H3

InChIKey

JTTAVDAEVCLLLX-UHFFFAOYSA-N

Compound name

2,5-bis(4-ethylphenyl)-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 348.13617 Da
Monoisotopic Mass: 4.6
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]+	349.14345	182.0
[M+Na]+	371.12539	191.0
[M-H]-	347.12889	190.1
[M+NH4]+	366.16999	194.2
[M+K]+	387.09933	185.1
[M+H-H2O]+	331.13343	173.4
[M+HCOO]-	393.13437	201.5
[M+CH3COO]-	407.15002	212.9
[M+Na-2H]-	369.11084	181.4
[M]+	348.13562	183.2
[M]-	348.13672	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe