CID 519555

9-octadecanone

Structural Information

Molecular Formula

C₁₈H₃₆O

SMILES

CCCCCCCCCC(=O)CCCCCCCC

InChI

InChI=1S/C18H36O/c1-3-5-7-9-11-13-15-17-18(19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3

InChIKey

RPUZRNKKZZATGV-UHFFFAOYSA-N

Compound name

octadecan-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 268.2766 Da
Monoisotopic Mass: 7.6
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]+	269.283876	175.9
[M+Na]+	291.265818	178.2
[M-H]-	267.269324	174.0
[M+NH4]+	286.310423	192.6
[M+K]+	307.239758	175.1
[M+H-H2O]+	251.273860	169.3
[M+HCOO]-	313.274801	195.1
[M+CH3COO]-	327.290451	205.4
[M+Na-2H]-	289.251266	175.3
[M]+	268.27605142	181.9
[M]-	268.27714858	181.9

Literature stripe

literature stripe

Patent stripe

patents stripe