CID 13834046

4,6-dimethyloctan-3-one

Structural Information

Molecular Formula
C10H20O
SMILES
CCC(C)CC(C)C(=O)CC
InChI
InChI=1S/C10H20O/c1-5-8(3)7-9(4)10(11)6-2/h8-9H,5-7H2,1-4H3
InChIKey
SDBZHZFEQMEFEN-UHFFFAOYSA-N
Compound name
4,6-dimethyloctan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

156.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.15869 139.3
[M+Na]+ 179.14063 144.5
[M-H]- 155.14413 139.2
[M+NH4]+ 174.18523 160.4
[M+K]+ 195.11457 144.6
[M+H-H2O]+ 139.14867 134.6
[M+HCOO]- 201.14961 159.3
[M+CH3COO]- 215.16526 183.0
[M+Na-2H]- 177.12608 140.6
[M]+ 156.15086 140.9
[M]- 156.15196 140.9
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