CID 7823

1,2,6-hexanetriol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

C(CCO)CC(CO)O

InChI

InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

InChIKey

ZWVMLYRJXORSEP-UHFFFAOYSA-N

Compound name

hexane-1,2,6-triol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 15
References: 80725
Patents: 134.0943 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]+	135.10158	130.5
[M+Na]+	157.08352	136.1
[M-H]-	133.08702	126.5
[M+NH4]+	152.12812	150.3
[M+K]+	173.05746	135.0
[M+H-H2O]+	117.09156	126.3
[M+HCOO]-	179.09250	149.4
[M+CH3COO]-	193.10815	166.1
[M+Na-2H]-	155.06897	134.6
[M]+	134.09375	129.7
[M]-	134.09485	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe