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

6
Patents

158.16707 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.174346 140.7
[M+Na]+ 181.156288 146.0
[M-H]- 157.159794 139.5
[M+NH4]+ 176.200893 161.4
[M+K]+ 197.130228 145.7
[M+H-H2O]+ 141.164330 136.8
[M+HCOO]- 203.165271 158.5
[M+CH3COO]- 217.180921 180.0
[M+Na-2H]- 179.141736 143.4
[M]+ 158.16652142 141.2
[M]- 158.16761858 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