CID 143717

8-hydroxycarvotanacetone

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

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

InChI

InChI=1S/C10H16O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8,12H,5-6H2,1-3H3

InChIKey

DJOOMNLGIUGRKD-UHFFFAOYSA-N

Compound name

5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 61
Patents: 168.11504 Da
Monoisotopic Mass: 1.1
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]+	169.12232	136.0
[M+Na]+	191.10426	143.2
[M-H]-	167.10776	138.4
[M+NH4]+	186.14886	156.4
[M+K]+	207.07820	141.5
[M+H-H2O]+	151.11230	131.7
[M+HCOO]-	213.11324	155.0
[M+CH3COO]-	227.12889	178.2
[M+Na-2H]-	189.08971	140.8
[M]+	168.11449	134.1
[M]-	168.11559	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe