CID 220048

5331-28-2

Structural Information

Molecular Formula

C₁₆H₁₈O

SMILES

CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC=C2

InChI

InChI=1S/C16H18O/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3

InChIKey

REZBJCUQELMZBL-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-phenoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 428
Patents: 226.13577 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]+	227.143046	152.2
[M+Na]+	249.124988	159.5
[M-H]-	225.128494	159.0
[M+NH4]+	244.169593	170.5
[M+K]+	265.098928	156.2
[M+H-H2O]+	209.133030	145.3
[M+HCOO]-	271.133971	174.7
[M+CH3COO]-	285.149621	191.0
[M+Na-2H]-	247.110436	159.2
[M]+	226.13522142	153.3
[M]-	226.13631858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe