CID 54272351

Dtxsid0074394

Structural Information

Molecular Formula

C₁₆H₂₈O

SMILES

CC1=CC(=O)CCCCCCCCCCCC1

InChI

InChI=1S/C16H28O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h14H,2-13H2,1H3

InChIKey

RLAOJKCSTGZACZ-UHFFFAOYSA-N

Compound name

3-methylcyclopentadec-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 375
Patents: 236.21402 Da
Monoisotopic Mass: 5.7
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]+	237.22130	157.2
[M+Na]+	259.20324	158.9
[M-H]-	235.20674	157.9
[M+NH4]+	254.24784	171.6
[M+K]+	275.17718	157.3
[M+H-H2O]+	219.21128	154.2
[M+HCOO]-	281.21222	172.9
[M+CH3COO]-	295.22787	184.5
[M+Na-2H]-	257.18869	157.1
[M]+	236.21347	145.8
[M]-	236.21457	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe