CID 176472647

2,6-dimethylundecane-2,3-diol

Structural Information

Molecular Formula
C13H28O2
SMILES
CCCCCC(C)CCC(C(C)(C)O)O
InChI
InChI=1S/C13H28O2/c1-5-6-7-8-11(2)9-10-12(14)13(3,4)15/h11-12,14-15H,5-10H2,1-4H3
InChIKey
XSEZHJTWVAABRX-UHFFFAOYSA-N
Compound name
2,6-dimethylundecane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.20892 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.216196 158.6
[M+Na]+ 239.198138 162.1
[M-H]- 215.201644 155.2
[M+NH4]+ 234.242743 176.0
[M+K]+ 255.172078 160.5
[M+H-H2O]+ 199.206180 154.0
[M+HCOO]- 261.207121 174.0
[M+CH3COO]- 275.222771 189.0
[M+Na-2H]- 237.183586 159.0
[M]+ 216.20837142 159.8
[M]- 216.20946858 159.8
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.