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
3
Annotation Hits

0
References

0
Patents

178.12051 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.127786 142.2
[M+Na]+ 201.109728 147.6
[M-H]- 177.113234 136.9
[M+NH4]+ 196.154333 159.7
[M+K]+ 217.083668 145.9
[M+H-H2O]+ 161.117770 138.9
[M+HCOO]- 223.118711 157.0
[M+CH3COO]- 237.134361 171.8
[M+Na-2H]- 199.095176 147.7
[M]+ 178.11996142 141.4
[M]- 178.12105858 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.