CID 111326

Cis-1,2-diphenylcyclobutane

Structural Information

Molecular Formula

C₁₆H₁₆

SMILES

C1C[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+

InChIKey

AERGGMDNGDDGPI-IYBDPMFKSA-N

Compound name

[(1S,2R)-2-phenylcyclobutyl]benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 113
Patents: 208.1252 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]+	209.13248	140.6
[M+Na]+	231.11442	146.5
[M-H]-	207.11792	149.8
[M+NH4]+	226.15902	152.9
[M+K]+	247.08836	145.3
[M+H-H2O]+	191.12246	128.3
[M+HCOO]-	253.12340	162.9
[M+CH3COO]-	267.13905	153.4
[M+Na-2H]-	229.09987	147.2
[M]+	208.12465	146.7
[M]-	208.12575	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe