CID 197925

14252-32-5

Structural Information

Molecular Formula

C₁₂H₁₂O

SMILES

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

InChI

InChI=1S/C12H12O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6H2,1H3

InChIKey

IWKSKCKEZMYXLD-UHFFFAOYSA-N

Compound name

1-phenylhex-1-yn-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 172.08882 Da
Monoisotopic Mass: 3.0
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]+	173.09610	140.2
[M+Na]+	195.07804	149.6
[M-H]-	171.08154	142.2
[M+NH4]+	190.12264	158.4
[M+K]+	211.05198	145.1
[M+H-H2O]+	155.08608	128.5
[M+HCOO]-	217.08702	157.7
[M+CH3COO]-	231.10267	187.8
[M+Na-2H]-	193.06349	144.7
[M]+	172.08827	135.2
[M]-	172.08937	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe