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

3
Annotation Hits: 2
References: 572
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	166.8
[M+Na]+	263.23454	170.0
[M-H]-	239.23804	165.3
[M+NH4]+	258.27914	184.6
[M+K]+	279.20848	167.4
[M+H-H2O]+	223.24258	160.6
[M+HCOO]-	285.24352	186.7
[M+CH3COO]-	299.25917	199.4
[M+Na-2H]-	261.21999	167.3
[M]+	240.24477	172.0
[M]-	240.24587	172.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.