CID 61235

3-nonanone

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

CCCCCCC(=O)CC

InChI

InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3

InChIKey

IYTXKIXETAELAV-UHFFFAOYSA-N

Compound name

nonan-3-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 6153
Patents: 142.13577 Da
Monoisotopic Mass: 2.8
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	134.4
[M+Na]+	165.12499	140.5
[M-H]-	141.12849	134.3
[M+NH4]+	160.16959	156.2
[M+K]+	181.09893	139.9
[M+H-H2O]+	125.13303	129.7
[M+HCOO]-	187.13397	156.7
[M+CH3COO]-	201.14962	178.3
[M+Na-2H]-	163.11044	138.8
[M]+	142.13522	137.0
[M]-	142.13632	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe