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
3
Annotation Hits

2
References

1726
Patents

170.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.174346 144.0
[M+Na]+ 193.156288 148.9
[M-H]- 169.159794 143.8
[M+NH4]+ 188.200893 164.6
[M+K]+ 209.130228 148.6
[M+H-H2O]+ 153.164330 139.1
[M+HCOO]- 215.165271 163.7
[M+CH3COO]- 229.180921 186.0
[M+Na-2H]- 191.141736 144.7
[M]+ 170.16652142 146.0
[M]- 170.16761858 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