CID 458096

2,15-hexadecanedione

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CC(=O)CCCCCCCCCCCCC(=O)C

InChI

InChI=1S/C16H30O2/c1-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(2)18/h3-14H2,1-2H3

InChIKey

ANOHLAYDIMKILU-UHFFFAOYSA-N

Compound name

hexadecane-2,15-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 153
Patents: 254.22458 Da
Monoisotopic Mass: 4.6
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]+	255.231856	168.6
[M+Na]+	277.213798	171.9
[M-H]-	253.217304	167.3
[M+NH4]+	272.258403	185.7
[M+K]+	293.187738	169.7
[M+H-H2O]+	237.221840	162.5
[M+HCOO]-	299.222781	188.1
[M+CH3COO]-	313.238431	201.1
[M+Na-2H]-	275.199246	167.9
[M]+	254.22403142	174.0
[M]-	254.22512858	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe