CID 3016592

4,6,6-trimethylheptan-2-ol

Structural Information

Molecular Formula
C10H22O
SMILES
CC(CC(C)O)CC(C)(C)C
InChI
InChI=1S/C10H22O/c1-8(6-9(2)11)7-10(3,4)5/h8-9,11H,6-7H2,1-5H3
InChIKey
FHQUDZUTAZYJRH-UHFFFAOYSA-N
Compound name
4,6,6-trimethylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

158.16707 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.17435 140.7
[M+Na]+ 181.15629 146.0
[M-H]- 157.15979 139.5
[M+NH4]+ 176.20089 161.4
[M+K]+ 197.13023 145.7
[M+H-H2O]+ 141.16433 136.8
[M+HCOO]- 203.16527 158.5
[M+CH3COO]- 217.18092 180.0
[M+Na-2H]- 179.14174 143.4
[M]+ 158.16652 141.2
[M]- 158.16762 141.2
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