CID 62421

2,8-dimethylnonan-5-one

Structural Information

Molecular Formula
C11H22O
SMILES
CC(C)CCC(=O)CCC(C)C
InChI
InChI=1S/C11H22O/c1-9(2)5-7-11(12)8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey
JQCWLRHNAHIIGW-UHFFFAOYSA-N
Compound name
2,8-dimethylnonan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1581
Patents

170.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.17435 144.0
[M+Na]+ 193.15629 148.9
[M-H]- 169.15979 143.8
[M+NH4]+ 188.20089 164.6
[M+K]+ 209.13023 148.6
[M+H-H2O]+ 153.16433 139.1
[M+HCOO]- 215.16527 163.7
[M+CH3COO]- 229.18092 186.0
[M+Na-2H]- 191.14174 144.7
[M]+ 170.16652 146.0
[M]- 170.16762 146.0
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