CID 230351

50409-12-6

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

C1C(CC(CC1O)O)O

InChI

InChI=1S/C6H12O3/c7-4-1-5(8)3-6(9)2-4/h4-9H,1-3H2

InChIKey

FSDSKERRNURGGO-UHFFFAOYSA-N

Compound name

cyclohexane-1,3,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 6547
Patents: 132.07864 Da
Monoisotopic Mass: -0.8
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]+	133.085916	126.5
[M+Na]+	155.067858	132.6
[M-H]-	131.071364	125.9
[M+NH4]+	150.112463	146.5
[M+K]+	171.041798	130.9
[M+H-H2O]+	115.075900	122.3
[M+HCOO]-	177.076841	143.7
[M+CH3COO]-	191.092491	164.0
[M+Na-2H]-	153.053306	130.4
[M]+	132.07809142	120.5
[M]-	132.07918858	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe