CID 70117324

Schembl7520747

Structural Information

Molecular Formula

C₁₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C18H14O2/c19-17-8-4-7-16(18(17)20)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12,19-20H

InChIKey

DMIGELKJQUNQFU-UHFFFAOYSA-N

Compound name

3-(4-phenylphenyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 262.09937 Da
Monoisotopic Mass: 4.5
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]+	263.106646	159.1
[M+Na]+	285.088588	167.2
[M-H]-	261.092094	166.8
[M+NH4]+	280.133193	174.2
[M+K]+	301.062528	161.2
[M+H-H2O]+	245.096630	151.2
[M+HCOO]-	307.097571	180.9
[M+CH3COO]-	321.113221	171.1
[M+Na-2H]-	283.074036	164.5
[M]+	262.09882142	157.3
[M]-	262.09991858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe