CID 85408483

Chebi:138751

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(C)C1=CC(C(CC1O)(C)O)O

InChI

InChI=1S/C10H18O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,8-9,11-13H,5H2,1-3H3

InChIKey

SYRVWXFZYGDVTF-UHFFFAOYSA-N

Compound name

2-methyl-5-propan-2-ylcyclohex-5-ene-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 186.1256 Da
Monoisotopic Mass: -0.2
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]+	187.13288	141.1
[M+Na]+	209.11482	148.2
[M-H]-	185.11832	141.1
[M+NH4]+	204.15942	161.5
[M+K]+	225.08876	146.3
[M+H-H2O]+	169.12286	137.7
[M+HCOO]-	231.12380	157.5
[M+CH3COO]-	245.13945	177.5
[M+Na-2H]-	207.10027	143.4
[M]+	186.12505	138.2
[M]-	186.12615	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe