CID 85984

2,4,4-trimethylpentan-1-ol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1000
Patents

130.13577 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.