CID 178981

Isoperezone

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1=C(C(=O)C(=CC1=O)[C@H](C)CCC=C(C)C)O

InChI

InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)12-8-13(16)11(4)14(17)15(12)18/h6,8,10,17H,5,7H2,1-4H3/t10-/m1/s1

InChIKey

HNRKPBAGNHFUNQ-SNVBAGLBSA-N

Compound name

3-hydroxy-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 248.14125 Da
Monoisotopic Mass: 3.4
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]+	249.148526	155.6
[M+Na]+	271.130468	163.1
[M-H]-	247.133974	158.1
[M+NH4]+	266.175073	173.0
[M+K]+	287.104408	160.0
[M+H-H2O]+	231.138510	150.4
[M+HCOO]-	293.139451	174.5
[M+CH3COO]-	307.155101	196.6
[M+Na-2H]-	269.115916	154.3
[M]+	248.14070142	156.9
[M]-	248.14179858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe