CID 88149

2,6-dimethylheptan-3-one

Structural Information

Molecular Formula
C9H18O
SMILES
CC(C)CCC(=O)C(C)C
InChI
InChI=1S/C9H18O/c1-7(2)5-6-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
HFNWDYQEGABWQS-UHFFFAOYSA-N
Compound name
2,6-dimethylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

784
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 134.5
[M+Na]+ 165.12499 144.1
[M+NH4]+ 160.16959 142.3
[M+K]+ 181.09893 139.3
[M-H]- 141.12849 133.7
[M+Na-2H]- 163.11044 137.2
[M]+ 142.13522 135.4
[M]- 142.13632 135.4
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