CID 7958

2,6-dimethyl-4-heptanone

Structural Information

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

2D Structure

compound 2d structure
8
Annotation Hits

21
References

77890
Patents

142.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.143046 134.5
[M+Na]+ 165.124988 140.2
[M-H]- 141.128494 134.6
[M+NH4]+ 160.169593 156.2
[M+K]+ 181.098928 140.5
[M+H-H2O]+ 125.133030 130.0
[M+HCOO]- 187.133971 154.8
[M+CH3COO]- 201.149621 180.0
[M+Na-2H]- 163.110436 136.4
[M]+ 142.13522142 135.8
[M]- 142.13631858 135.8
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