CID 246728

3-octanone

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCCCCC(=O)CC

InChI

InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3

InChIKey

RHLVCLIPMVJYKS-UHFFFAOYSA-N

Compound name

octan-3-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 81
References: 19485
Patents: 128.12012 Da
Monoisotopic Mass: 2.3
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]+	129.12740	129.7
[M+Na]+	151.10934	136.2
[M-H]-	127.11284	129.8
[M+NH4]+	146.15394	152.1
[M+K]+	167.08328	135.9
[M+H-H2O]+	111.11738	125.2
[M+HCOO]-	173.11832	152.3
[M+CH3COO]-	187.13397	175.3
[M+Na-2H]-	149.09479	134.6
[M]+	128.11957	131.9
[M]-	128.12067	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe