CID 13023573

Hexane-1,3,4-triol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CCC(C(CCO)O)O

InChI

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

InChIKey

KJPYHRLBRSHUOV-UHFFFAOYSA-N

Compound name

hexane-1,3,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1239
Patents: 134.0943 Da
Monoisotopic Mass: -0.4
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	130.9
[M+Na]+	157.08352	136.4
[M-H]-	133.08702	127.0
[M+NH4]+	152.12812	150.7
[M+K]+	173.05746	135.7
[M+H-H2O]+	117.09156	126.8
[M+HCOO]-	179.09250	148.9
[M+CH3COO]-	193.10815	167.0
[M+Na-2H]-	155.06897	133.7
[M]+	134.09375	129.4
[M]-	134.09485	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe