CID 87789

3-hexadecanone

Structural Information

Molecular Formula

C₁₆H₃₂O

SMILES

CCCCCCCCCCCCCC(=O)CC

InChI

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

InChIKey

LTMXHUUHBSCKEK-UHFFFAOYSA-N

Compound name

hexadecan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 455
Patents: 240.24532 Da
Monoisotopic Mass: 6.7
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]+	241.25260	164.9
[M+Na]+	263.23454	173.7
[M+NH4]+	258.27914	171.7
[M+K]+	279.20848	165.6
[M-H]-	239.23804	164.3
[M+Na-2H]-	261.21999	166.6
[M]+	240.24477	165.8
[M]-	240.24587	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe