CID 96291

2-isopropyl-5-methylhexan-1-ol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

643
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 142.0
[M+Na]+ 181.156288 146.6
[M-H]- 157.159794 140.5
[M+NH4]+ 176.200893 162.4
[M+K]+ 197.130228 146.2
[M+H-H2O]+ 141.164330 137.4
[M+HCOO]- 203.165271 160.3
[M+CH3COO]- 217.180921 181.2
[M+Na-2H]- 179.141736 142.6
[M]+ 158.16652142 142.4
[M]- 158.16761858 142.4
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