CID 892

Inositol

Structural Information

Molecular Formula

C₆H₁₂O₆

SMILES

C1(C(C(C(C(C1O)O)O)O)O)O

InChI

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

InChIKey

CDAISMWEOUEBRE-UHFFFAOYSA-N

Compound name

cyclohexane-1,2,3,4,5,6-hexol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 11261
References: 58352
Patents: 180.06339 Da
Monoisotopic Mass: -3.7
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]+	181.07067	135.4
[M+Na]+	203.05261	142.5
[M-H]-	179.05611	131.6
[M+NH4]+	198.09721	151.9
[M+K]+	219.02655	140.2
[M+H-H2O]+	163.06065	131.7
[M+HCOO]-	225.06159	148.5
[M+CH3COO]-	239.07724	168.3
[M+Na-2H]-	201.03806	135.9
[M]+	180.06284	129.5
[M]-	180.06394	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe