CID 3084772

2-heptanone, 5-ethyl-

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

CCC(CC)CCC(=O)C

InChI

InChI=1S/C9H18O/c1-4-9(5-2)7-6-8(3)10/h9H,4-7H2,1-3H3

InChIKey

PUSNNUWKZGXMOB-UHFFFAOYSA-N

Compound name

5-ethylheptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 142.13577 Da
Monoisotopic Mass: 2.7
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	134.3
[M+Na]+	165.12499	144.2
[M+NH4]+	160.16959	142.1
[M+K]+	181.09893	138.5
[M-H]-	141.12849	133.7
[M+Na-2H]-	163.11044	137.4
[M]+	142.13522	135.3
[M]-	142.13632	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe