CID 14158008

6-methyloctan-3-one

Structural Information

Molecular Formula
C9H18O
SMILES
CCC(C)CCC(=O)CC
InChI
InChI=1S/C9H18O/c1-4-8(3)6-7-9(10)5-2/h8H,4-7H2,1-3H3
InChIKey
JKCBSCZEUOCWHW-UHFFFAOYSA-N
Compound name
6-methyloctan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

142.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.14305 134.6
[M+Na]+ 165.12499 140.5
[M-H]- 141.12849 134.6
[M+NH4]+ 160.16959 156.4
[M+K]+ 181.09893 140.3
[M+H-H2O]+ 125.13303 130.0
[M+HCOO]- 187.13397 155.9
[M+CH3COO]- 201.14962 179.1
[M+Na-2H]- 163.11044 137.7
[M]+ 142.13522 136.5
[M]- 142.13632 136.5
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