CID 31258

2,2,4-trimethyl-1-pentanol

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

0
References

725
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 131.5
[M+Na]+ 153.12499 137.8
[M-H]- 129.12849 130.5
[M+NH4]+ 148.16959 153.3
[M+K]+ 169.09893 137.5
[M+H-H2O]+ 113.13303 127.9
[M+HCOO]- 175.13397 150.9
[M+CH3COO]- 189.14962 173.7
[M+Na-2H]- 151.11044 136.5
[M]+ 130.13522 132.0
[M]- 130.13632 132.0
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