CID 91996541

9051-48-3

Structural Information

Molecular Formula

C₈H₁₈O₄

SMILES

CC(CCCCC(C)(O)O)(O)O

InChI

InChI=1S/C8H18O4/c1-7(9,10)5-3-4-6-8(2,11)12/h9-12H,3-6H2,1-2H3

InChIKey

JXESAVAMSBHPME-UHFFFAOYSA-N

Compound name

octane-2,2,7,7-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.12051 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]+	179.12779	140.0
[M+Na]+	201.10973	146.4
[M+NH4]+	196.15433	144.8
[M+K]+	217.08367	144.9
[M-H]-	177.11323	135.0
[M+Na-2H]-	199.09518	140.1
[M]+	178.11996	139.0
[M]-	178.12106	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.