CID 29178

2,4-dimethyl-3-heptanone

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

CCCC(C)C(=O)C(C)C

InChI

InChI=1S/C9H18O/c1-5-6-8(4)9(10)7(2)3/h7-8H,5-6H2,1-4H3

InChIKey

MMEXTUAHJZOQKN-UHFFFAOYSA-N

Compound name

2,4-dimethylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 142.13577 Da
Monoisotopic Mass: 2.9
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	140.2
[M-H]-	141.12849	134.6
[M+NH4]+	160.16959	156.2
[M+K]+	181.09893	140.5
[M+H-H2O]+	125.13303	130.0
[M+HCOO]-	187.13397	154.8
[M+CH3COO]-	201.14962	180.0
[M+Na-2H]-	163.11044	136.4
[M]+	142.13522	135.8
[M]-	142.13632	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe