CID 13074022

(z,s)-cinerolone

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C/C=C\CC1=C([C@H](CC1=O)O)C

InChI

InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-/t9-/m0/s1

InChIKey

YLKLJBPHNWWPSF-TYRPZCRBSA-N

Compound name

(4S)-2-[(Z)-but-2-enyl]-4-hydroxy-3-methylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.09938 Da
Monoisotopic Mass: 0.7
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]+	167.10666	135.3
[M+Na]+	189.08860	144.2
[M-H]-	165.09210	138.0
[M+NH4]+	184.13320	157.8
[M+K]+	205.06254	141.3
[M+H-H2O]+	149.09664	131.0
[M+HCOO]-	211.09758	158.1
[M+CH3COO]-	225.11323	177.2
[M+Na-2H]-	187.07405	137.4
[M]+	166.09883	135.5
[M]-	166.09993	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe