CID 656690

Bisphenol-o-quinone

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

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

InChI

InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3

InChIKey

NZZDOSANPOZUPK-UHFFFAOYSA-N

Compound name

4-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 242.0943 Da
Monoisotopic Mass: 2.4
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]+	243.101576	152.2
[M+Na]+	265.083518	160.6
[M-H]-	241.087024	158.2
[M+NH4]+	260.128123	169.3
[M+K]+	281.057458	157.0
[M+H-H2O]+	225.091560	146.0
[M+HCOO]-	287.092501	172.8
[M+CH3COO]-	301.108151	191.1
[M+Na-2H]-	263.068966	157.2
[M]+	242.09375142	152.1
[M]-	242.09484858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe