CID 140547

3,4-dimethyl-2-hexanol

Structural Information

Molecular Formula
C8H18O
SMILES
CCC(C)C(C)C(C)O
InChI
InChI=1S/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3
InChIKey
LBJWJHMCZHKLQU-UHFFFAOYSA-N
Compound name
3,4-dimethylhexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

130.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.14305 132.6
[M+Na]+ 153.12499 137.9
[M-H]- 129.12849 131.4
[M+NH4]+ 148.16959 154.1
[M+K]+ 169.09893 138.2
[M+H-H2O]+ 113.13303 128.4
[M+HCOO]- 175.13397 151.5
[M+CH3COO]- 189.14962 175.2
[M+Na-2H]- 151.11044 134.3
[M]+ 130.13522 132.2
[M]- 130.13632 132.2
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