CID 2779313

1942-31-0

Structural Information

Molecular Formula

C₁₆H₁₂O

SMILES

CC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2

InChI

InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3

InChIKey

QCYZMMVPXNWSJK-UHFFFAOYSA-N

Compound name

1-[4-(2-phenylethynyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 314
Patents: 220.08882 Da
Monoisotopic Mass: 3.6
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]+	221.09610	155.0
[M+Na]+	243.07804	165.2
[M-H]-	219.08154	159.3
[M+NH4]+	238.12264	171.1
[M+K]+	259.05198	158.1
[M+H-H2O]+	203.08608	142.0
[M+HCOO]-	265.08702	172.4
[M+CH3COO]-	279.10267	195.7
[M+Na-2H]-	241.06349	158.6
[M]+	220.08827	148.9
[M]-	220.08937	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe