CID 63656880

1-(4-methylphenyl)pent-4-yn-1-one

Structural Information

Molecular Formula

C₁₂H₁₂O

SMILES

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

InChI

InChI=1S/C12H12O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h1,6-9H,4-5H2,2H3

InChIKey

VNDBXKNCOLJGKH-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)pent-4-yn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 172.08882 Da
Monoisotopic Mass: 2.5
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	137.8
[M+Na]+	195.07804	150.6
[M+NH4]+	190.12264	142.9
[M+K]+	211.05198	140.7
[M-H]-	171.08154	132.0
[M+Na-2H]-	193.06349	141.8
[M]+	172.08827	137.2
[M]-	172.08937	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe