CID 379493

Nsc664154

Structural Information

Molecular Formula

C₂₀H₁₈O₂

SMILES

C1=CC=C(C=C1)CC2=CC(=C(C=C2CC3=CC=CC=C3)O)O

InChI

InChI=1S/C20H18O2/c21-19-13-17(11-15-7-3-1-4-8-15)18(14-20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,21-22H,11-12H2

InChIKey

SQDMOCPHIXUCCE-UHFFFAOYSA-N

Compound name

4,5-dibenzylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 290.13068 Da
Monoisotopic Mass: 5.1
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]+	291.13796	168.3
[M+Na]+	313.11990	175.4
[M-H]-	289.12340	175.5
[M+NH4]+	308.16450	182.2
[M+K]+	329.09384	169.0
[M+H-H2O]+	273.12794	159.8
[M+HCOO]-	335.12888	189.3
[M+CH3COO]-	349.14453	179.3
[M+Na-2H]-	311.10535	172.5
[M]+	290.13013	167.0
[M]-	290.13123	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe