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

7
Annotation Hits: 21
References: 78934
Patents: 142.13577 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe