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

1002
Patents

130.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.143046 131.7
[M+Na]+ 153.124988 138.1
[M-H]- 129.128494 130.7
[M+NH4]+ 148.169593 153.6
[M+K]+ 169.098928 137.8
[M+H-H2O]+ 113.133030 128.1
[M+HCOO]- 175.133971 151.1
[M+CH3COO]- 189.149621 173.0
[M+Na-2H]- 151.110436 136.7
[M]+ 130.13522142 132.1
[M]- 130.13631858 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