CID 66768

Dihydroisojasmone

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CCCCCCC1=CCCC1=O

InChI

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

InChIKey

VGECIEOJXLMWGO-UHFFFAOYSA-N

Compound name

2-hexylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 826
Patents: 166.13577 Da
Monoisotopic Mass: 3.5
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]+	167.143046	139.1
[M+Na]+	189.124988	145.8
[M-H]-	165.128494	142.2
[M+NH4]+	184.169593	161.7
[M+K]+	205.098928	143.8
[M+H-H2O]+	149.133030	133.8
[M+HCOO]-	211.133971	162.7
[M+CH3COO]-	225.149621	180.2
[M+Na-2H]-	187.110436	142.3
[M]+	166.13522142	140.1
[M]-	166.13631858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe