CID 74555

4-phenyl-3-butyn-2-one

Structural Information

Molecular Formula

C₁₀H₈O

SMILES

CC(=O)C#CC1=CC=CC=C1

InChI

InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3

InChIKey

UPEUQDJSUFHFQP-UHFFFAOYSA-N

Compound name

4-phenylbut-3-yn-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 257
Patents: 144.05751 Da
Monoisotopic Mass: 2.2
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]+	145.064786	132.1
[M+Na]+	167.046728	142.2
[M-H]-	143.050234	134.4
[M+NH4]+	162.091333	151.2
[M+K]+	183.020668	138.2
[M+H-H2O]+	127.054770	120.8
[M+HCOO]-	189.055711	150.2
[M+CH3COO]-	203.071361	182.3
[M+Na-2H]-	165.032176	137.5
[M]+	144.05696142	126.4
[M]-	144.05805858	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe