CID 256067

2,5-dimethyl-1,2,6-hexanetriol

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CC(CCC(C)(CO)O)CO

InChI

InChI=1S/C8H18O3/c1-7(5-9)3-4-8(2,11)6-10/h7,9-11H,3-6H2,1-2H3

InChIKey

ZLCKVFFTASJQTA-UHFFFAOYSA-N

Compound name

2,5-dimethylhexane-1,2,6-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 162.1256 Da
Monoisotopic Mass: -0.1
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]+	163.132876	139.4
[M+Na]+	185.114818	144.6
[M-H]-	161.118324	135.3
[M+NH4]+	180.159423	158.2
[M+K]+	201.088758	143.4
[M+H-H2O]+	145.122860	135.5
[M+HCOO]-	207.123801	156.1
[M+CH3COO]-	221.139451	172.5
[M+Na-2H]-	183.100266	143.2
[M]+	162.12505142	138.8
[M]-	162.12614858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe