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: 139
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]+	163.13288	137.3
[M+Na]+	185.11482	144.8
[M+NH4]+	180.15942	143.2
[M+K]+	201.08876	141.9
[M-H]-	161.11832	133.8
[M+Na-2H]-	183.10027	138.2
[M]+	162.12505	137.0
[M]-	162.12615	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe