CID 98265

2,2-dimethyl-3-hexanol

Structural Information

Molecular Formula
C8H18O
SMILES
CCCC(C(C)(C)C)O
InChI
InChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKey
PFHLGQKVKALLMD-UHFFFAOYSA-N
Compound name
2,2-dimethylhexan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

303
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 131.7
[M+Na]+ 153.12499 138.1
[M-H]- 129.12849 130.7
[M+NH4]+ 148.16959 153.6
[M+K]+ 169.09893 137.8
[M+H-H2O]+ 113.13303 128.1
[M+HCOO]- 175.13397 151.1
[M+CH3COO]- 189.14962 173.0
[M+Na-2H]- 151.11044 136.7
[M]+ 130.13522 132.1
[M]- 130.13632 132.1
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