CID 61531

Isojasmone

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CCC=CCC1=C(C(=O)CC1)C

InChI

InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3

InChIKey

GVONPEQEUQYVNH-UHFFFAOYSA-N

Compound name

2-methyl-3-pent-2-enylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 67
Patents: 164.12012 Da
Monoisotopic Mass: 2.2
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]+	165.127396	136.9
[M+Na]+	187.109338	144.9
[M-H]-	163.112844	140.5
[M+NH4]+	182.153943	159.9
[M+K]+	203.083278	142.3
[M+H-H2O]+	147.117380	132.0
[M+HCOO]-	209.118321	160.7
[M+CH3COO]-	223.133971	179.7
[M+Na-2H]-	185.094786	139.5
[M]+	164.11957142	137.5
[M]-	164.12066858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe