CID 53438719

7-cyclohexadecen-1-one

Structural Information

Molecular Formula

C₁₆H₂₈O

SMILES

C1CCCCC(=O)CCCCCC=CCCC1

InChI

InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h2,4H,1,3,5-15H2

InChIKey

CMFUATSDNFKABN-UHFFFAOYSA-N

Compound name

cyclohexadec-7-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 403
Patents: 236.21402 Da
Monoisotopic Mass: 5.6
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]+	237.221296	157.4
[M+Na]+	259.203238	157.9
[M-H]-	235.206744	157.9
[M+NH4]+	254.247843	171.2
[M+K]+	275.177178	156.4
[M+H-H2O]+	219.211280	154.1
[M+HCOO]-	281.212221	172.6
[M+CH3COO]-	295.227871	182.5
[M+Na-2H]-	257.188686	157.7
[M]+	236.21347142	144.4
[M]-	236.21456858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe