CID 54099621

5-ethyloctan-3-one

Structural Information

Molecular Formula
C10H20O
SMILES
CCCC(CC)CC(=O)CC
InChI
InChI=1S/C10H20O/c1-4-7-9(5-2)8-10(11)6-3/h9H,4-8H2,1-3H3
InChIKey
MKIZXGZTWMSXFV-UHFFFAOYSA-N
Compound name
5-ethyloctan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

156.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.158686 139.3
[M+Na]+ 179.140628 144.8
[M-H]- 155.144134 139.2
[M+NH4]+ 174.185233 160.5
[M+K]+ 195.114568 144.4
[M+H-H2O]+ 139.148670 134.5
[M+HCOO]- 201.149611 160.3
[M+CH3COO]- 215.165261 182.1
[M+Na-2H]- 177.126076 141.9
[M]+ 156.15086142 141.6
[M]- 156.15195858 141.6
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

patents stripe