CID 549664

3-ethyl-4-methylpentan-1-ol

Structural Information

Molecular Formula
C8H18O
SMILES
CCC(CCO)C(C)C
InChI
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3
InChIKey
RWIFVESHBHTZEM-UHFFFAOYSA-N
Compound name
3-ethyl-4-methylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

115
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 138.2
[M-H]- 129.12849 131.3
[M+NH4]+ 148.16959 154.2
[M+K]+ 169.09893 137.9
[M+H-H2O]+ 113.13303 128.3
[M+HCOO]- 175.13397 152.5
[M+CH3COO]- 189.14962 174.3
[M+Na-2H]- 151.11044 135.6
[M]+ 130.13522 132.9
[M]- 130.13632 132.9
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