CID 91549251

3,4,5-trimethylhexan-2-ol

Structural Information

Molecular Formula
C9H20O
SMILES
CC(C)C(C)C(C)C(C)O
InChI
InChI=1S/C9H20O/c1-6(2)7(3)8(4)9(5)10/h6-10H,1-5H3
InChIKey
MVRCDKHGAOAPRH-UHFFFAOYSA-N
Compound name
3,4,5-trimethylhexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

144.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.158686 137.0
[M+Na]+ 167.140628 141.8
[M-H]- 143.144134 135.8
[M+NH4]+ 162.185233 157.9
[M+K]+ 183.114568 142.2
[M+H-H2O]+ 127.148670 132.8
[M+HCOO]- 189.149611 154.6
[M+CH3COO]- 203.165261 179.2
[M+Na-2H]- 165.126076 136.9
[M]+ 144.15086142 136.4
[M]- 144.15195858 136.4
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