CID 110965

Hexane-1,3,5-triol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CC(CC(CCO)O)O

InChI

InChI=1S/C6H14O3/c1-5(8)4-6(9)2-3-7/h5-9H,2-4H2,1H3

InChIKey

WJSATVJYSKVUGV-UHFFFAOYSA-N

Compound name

hexane-1,3,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5255
Patents: 134.0943 Da
Monoisotopic Mass: -0.6
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	129.1
[M+Na]+	157.08352	136.9
[M+NH4]+	152.12812	135.4
[M+K]+	173.05746	134.0
[M-H]-	133.08702	126.1
[M+Na-2H]-	155.06897	130.2
[M]+	134.09375	128.8
[M]-	134.09485	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe