CID 13619557

18202-11-4

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

C#CCCCCCCCCCCCO

InChI

InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h1,14H,3-13H2

InChIKey

XDKDILSPAPQFEA-UHFFFAOYSA-N

Compound name

tridec-12-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 196.18271 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]+	197.18999	145.5
[M+Na]+	219.17193	152.3
[M-H]-	195.17543	143.1
[M+NH4]+	214.21653	162.5
[M+K]+	235.14587	148.8
[M+H-H2O]+	179.17997	134.5
[M+HCOO]-	241.18091	160.8
[M+CH3COO]-	255.19656	193.7
[M+Na-2H]-	217.15738	148.5
[M]+	196.18216	143.0
[M]-	196.18326	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe