CID 19871663

3,6-dimethylheptan-2-ol

Structural Information

Molecular Formula
C9H20O
SMILES
CC(C)CCC(C)C(C)O
InChI
InChI=1S/C9H20O/c1-7(2)5-6-8(3)9(4)10/h7-10H,5-6H2,1-4H3
InChIKey
NTDKHABICKZMPG-UHFFFAOYSA-N
Compound name
3,6-dimethylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

65
Patents

144.15141 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.15869 137.3
[M+Na]+ 167.14063 142.3
[M-H]- 143.14413 135.9
[M+NH4]+ 162.18523 158.3
[M+K]+ 183.11457 142.2
[M+H-H2O]+ 127.14867 132.9
[M+HCOO]- 189.14961 155.9
[M+CH3COO]- 203.16526 178.2
[M+Na-2H]- 165.12608 138.5
[M]+ 144.15086 137.3
[M]- 144.15196 137.3
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

patents stripe