CID 98680

5-hexadecanone

Structural Information

Molecular Formula

C₁₆H₃₂O

SMILES

CCCCCCCCCCCC(=O)CCCC

InChI

InChI=1S/C16H32O/c1-3-5-7-8-9-10-11-12-13-15-16(17)14-6-4-2/h3-15H2,1-2H3

InChIKey

GASJOQPNNSMIFF-UHFFFAOYSA-N

Compound name

hexadecan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 63
Patents: 240.24532 Da
Monoisotopic Mass: 6.5
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]+	241.252596	166.8
[M+Na]+	263.234538	170.0
[M-H]-	239.238044	165.3
[M+NH4]+	258.279143	184.6
[M+K]+	279.208478	167.4
[M+H-H2O]+	223.242580	160.6
[M+HCOO]-	285.243521	186.7
[M+CH3COO]-	299.259171	199.4
[M+Na-2H]-	261.219986	167.3
[M]+	240.24477142	172.0
[M]-	240.24586858	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe