CID 9027

3,6-dimethyl-3-octanol

Structural Information

Molecular Formula
C10H22O
SMILES
CCC(C)CCC(C)(CC)O
InChI
InChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3
InChIKey
NPHCXUPGMINOPP-UHFFFAOYSA-N
Compound name
3,6-dimethyloctan-3-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

236
References

415
Patents

158.16707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.174346 140.9
[M+Na]+ 181.156288 146.3
[M-H]- 157.159794 139.5
[M+NH4]+ 176.200893 161.6
[M+K]+ 197.130228 145.5
[M+H-H2O]+ 141.164330 136.9
[M+HCOO]- 203.165271 159.6
[M+CH3COO]- 217.180921 179.8
[M+Na-2H]- 179.141736 144.8
[M]+ 158.16652142 142.1
[M]- 158.16761858 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe