CID 140546

3,5-dimethyl-3-heptanol

Structural Information

Molecular Formula
C9H20O
SMILES
CCC(C)CC(C)(CC)O
InChI
InChI=1S/C9H20O/c1-5-8(3)7-9(4,10)6-2/h8,10H,5-7H2,1-4H3
InChIKey
NOSOEGQGQOMHBF-UHFFFAOYSA-N
Compound name
3,5-dimethylheptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

144.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.15869 136.2
[M+Na]+ 167.14063 142.1
[M-H]- 143.14413 135.0
[M+NH4]+ 162.18523 157.4
[M+K]+ 183.11457 141.5
[M+H-H2O]+ 127.14867 132.4
[M+HCOO]- 189.14961 155.3
[M+CH3COO]- 203.16526 176.8
[M+Na-2H]- 165.12608 140.6
[M]+ 144.15086 137.1
[M]- 144.15196 137.1
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