CID 123462

4-hexylacetophenone

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CCCCCCC1=CC=C(C=C1)C(=O)C

InChI

InChI=1S/C14H20O/c1-3-4-5-6-7-13-8-10-14(11-9-13)12(2)15/h8-11H,3-7H2,1-2H3

InChIKey

WWBVHJKFJZBRSO-UHFFFAOYSA-N

Compound name

1-(4-hexylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 442
Patents: 204.15141 Da
Monoisotopic Mass: 4.3
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]+	205.158686	148.5
[M+Na]+	227.140628	154.8
[M-H]-	203.144134	151.7
[M+NH4]+	222.185233	167.9
[M+K]+	243.114568	152.1
[M+H-H2O]+	187.148670	142.4
[M+HCOO]-	249.149611	170.9
[M+CH3COO]-	263.165261	189.6
[M+Na-2H]-	225.126076	152.2
[M]+	204.15086142	150.8
[M]-	204.15195858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe