CID 18938

3,5,5-trimethylhexan-1-ol

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

7
References

12460
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 136.4
[M+Na]+ 167.14063 142.4
[M-H]- 143.14413 135.3
[M+NH4]+ 162.18523 157.7
[M+K]+ 183.11457 141.8
[M+H-H2O]+ 127.14867 132.6
[M+HCOO]- 189.14961 155.5
[M+CH3COO]- 203.16526 176.1
[M+Na-2H]- 165.12608 140.8
[M]+ 144.15086 137.2
[M]- 144.15196 137.2
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