CID 6548

3,7-dimethyloctan-3-ol

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

4
References

15502
Patents

158.16707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.17435 140.9
[M+Na]+ 181.15629 146.3
[M-H]- 157.15979 139.5
[M+NH4]+ 176.20089 161.6
[M+K]+ 197.13023 145.5
[M+H-H2O]+ 141.16433 136.9
[M+HCOO]- 203.16527 159.6
[M+CH3COO]- 217.18092 179.8
[M+Na-2H]- 179.14174 144.8
[M]+ 158.16652 142.1
[M]- 158.16762 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