CID 73713

3-ethyl-4-heptanone

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

CCCC(=O)C(CC)CC

InChI

InChI=1S/C9H18O/c1-4-7-9(10)8(5-2)6-3/h8H,4-7H2,1-3H3

InChIKey

QMQBUTKELHAKRH-UHFFFAOYSA-N

Compound name

3-ethylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
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	134.6
[M+Na]+	165.12499	140.5
[M-H]-	141.12849	134.6
[M+NH4]+	160.16959	156.4
[M+K]+	181.09893	140.3
[M+H-H2O]+	125.13303	130.0
[M+HCOO]-	187.13397	155.9
[M+CH3COO]-	201.14962	179.1
[M+Na-2H]-	163.11044	137.7
[M]+	142.13522	136.5
[M]-	142.13632	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe