CID 536986

3,6-dimethyl-2-octanone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

156.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.158686 139.3
[M+Na]+ 179.140628 144.5
[M-H]- 155.144134 139.2
[M+NH4]+ 174.185233 160.4
[M+K]+ 195.114568 144.6
[M+H-H2O]+ 139.148670 134.6
[M+HCOO]- 201.149611 159.3
[M+CH3COO]- 215.165261 183.0
[M+Na-2H]- 177.126076 140.6
[M]+ 156.15086142 140.9
[M]- 156.15195858 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