CID 557017

11-hexadecynal

Structural Information

Molecular Formula

C₁₆H₂₈O

SMILES

CCCCC#CCCCCCCCCCC=O

InChI

InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-4,7-15H2,1H3

InChIKey

CJULORNYMKTGAE-UHFFFAOYSA-N

Compound name

hexadec-11-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 52
References: 6
Patents: 236.21402 Da
Monoisotopic Mass: 5.9
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	155.9
[M+Na]+	259.20324	162.5
[M-H]-	235.20674	154.4
[M+NH4]+	254.24784	172.3
[M+K]+	275.17718	158.4
[M+H-H2O]+	219.21128	144.3
[M+HCOO]-	281.21222	171.9
[M+CH3COO]-	295.22787	202.2
[M+Na-2H]-	257.18869	158.0
[M]+	236.21347	155.5
[M]-	236.21457	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe