CID 76811

3306-02-3

Structural Information

Molecular Formula

C₁₆H₁₄

SMILES

C1CC(=C1C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C16H14/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

YGVYHUGLHHFGNN-UHFFFAOYSA-N

Compound name

(2-phenylcyclobuten-1-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 57
Patents: 206.10954 Da
Monoisotopic Mass: 3.7
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]+	207.116816	139.7
[M+Na]+	229.098758	146.6
[M-H]-	205.102264	149.2
[M+NH4]+	224.143363	152.1
[M+K]+	245.072698	145.1
[M+H-H2O]+	189.106800	127.3
[M+HCOO]-	251.107741	163.3
[M+CH3COO]-	265.123391	152.9
[M+Na-2H]-	227.084206	147.2
[M]+	206.10899142	147.1
[M]-	206.11008858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe