CID 140618

2,2-dimethyl-3-octanol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

158.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.17435 141.1
[M+Na]+ 181.15629 146.6
[M-H]- 157.15979 139.8
[M+NH4]+ 176.20089 161.9
[M+K]+ 197.13023 145.8
[M+H-H2O]+ 141.16433 137.1
[M+HCOO]- 203.16527 159.8
[M+CH3COO]- 217.18092 179.1
[M+Na-2H]- 179.14174 145.0
[M]+ 158.16652 142.3
[M]- 158.16762 142.3
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