CID 12454225

2-cyclohexen-1-one, 2-pentyl-

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CCCCCC1=CCCCC1=O

InChI

InChI=1S/C11H18O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h8H,2-7,9H2,1H3

InChIKey

UDFUFXGJDJZSJD-UHFFFAOYSA-N

Compound name

2-pentylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 30
Patents: 166.13577 Da
Monoisotopic Mass: 3.3
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]+	167.143046	138.0
[M+Na]+	189.124988	143.7
[M-H]-	165.128494	140.9
[M+NH4]+	184.169593	158.7
[M+K]+	205.098928	141.8
[M+H-H2O]+	149.133030	132.4
[M+HCOO]-	211.133971	159.4
[M+CH3COO]-	225.149621	180.4
[M+Na-2H]-	187.110436	142.5
[M]+	166.13522142	136.9
[M]-	166.13631858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe