CID 1490323

4'-benzyloxyphenyl acetylene

Structural Information

Molecular Formula

C₁₅H₁₂O

SMILES

C#CC1=CC=C(C=C1)OCC2=CC=CC=C2

InChI

InChI=1S/C15H12O/c1-2-13-8-10-15(11-9-13)16-12-14-6-4-3-5-7-14/h1,3-11H,12H2

InChIKey

XQHAOXRZNLCKJO-UHFFFAOYSA-N

Compound name

1-ethynyl-4-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 188
Patents: 208.08882 Da
Monoisotopic Mass: 4.0
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]+	209.096096	149.2
[M+Na]+	231.078038	159.7
[M-H]-	207.081544	153.5
[M+NH4]+	226.122643	165.7
[M+K]+	247.051978	152.9
[M+H-H2O]+	191.086080	136.3
[M+HCOO]-	253.087021	167.6
[M+CH3COO]-	267.102671	194.2
[M+Na-2H]-	229.063486	154.6
[M]+	208.08827142	144.2
[M]-	208.08936858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe