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

17
Patents

144.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.15869 137.0
[M+Na]+ 167.14063 141.8
[M-H]- 143.14413 135.8
[M+NH4]+ 162.18523 157.9
[M+K]+ 183.11457 142.2
[M+H-H2O]+ 127.14867 132.8
[M+HCOO]- 189.14961 154.6
[M+CH3COO]- 203.16526 179.2
[M+Na-2H]- 165.12608 136.9
[M]+ 144.15086 136.4
[M]- 144.15196 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