CID 4296421

136022-04-3

Structural Information

Molecular Formula

C₁₄H₂₆O

SMILES

CCCCCCCCCCCC(C#C)O

InChI

InChI=1S/C14H26O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h2,14-15H,3,5-13H2,1H3

InChIKey

XBMBRECRKQFYAT-UHFFFAOYSA-N

Compound name

tetradec-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 210.19836 Da
Monoisotopic Mass: 5.3
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]+	211.205636	150.9
[M+Na]+	233.187578	157.2
[M-H]-	209.191084	148.5
[M+NH4]+	228.232183	167.4
[M+K]+	249.161518	153.8
[M+H-H2O]+	193.195620	139.8
[M+HCOO]-	255.196561	165.0
[M+CH3COO]-	269.212211	197.1
[M+Na-2H]-	231.173026	152.2
[M]+	210.19781142	148.2
[M]-	210.19890858	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe