CID 74282

Heptanophenone

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CCCCCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChIKey

UXMQORVHJMUQFD-UHFFFAOYSA-N

Compound name

1-phenylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 1521
Patents: 190.13577 Da
Monoisotopic Mass: 4.1
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]+	191.143046	144.7
[M+Na]+	213.124988	150.5
[M-H]-	189.128494	147.7
[M+NH4]+	208.169593	164.3
[M+K]+	229.098928	148.0
[M+H-H2O]+	173.133030	138.5
[M+HCOO]-	235.133971	167.4
[M+CH3COO]-	249.149621	185.5
[M+Na-2H]-	211.110436	149.6
[M]+	190.13522142	146.2
[M]-	190.13631858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe