CID 102549

5-decyne-4,7-diol

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCC(C#CC(CCC)O)O

InChI

InChI=1S/C10H18O2/c1-3-5-9(11)7-8-10(12)6-4-2/h9-12H,3-6H2,1-2H3

InChIKey

DPWCXHJKJXRDBZ-UHFFFAOYSA-N

Compound name

dec-5-yne-4,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 260
Patents: 170.13068 Da
Monoisotopic Mass: 1.5
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]+	171.13796	141.1
[M+Na]+	193.11990	148.2
[M-H]-	169.12340	138.0
[M+NH4]+	188.16450	158.3
[M+K]+	209.09384	146.0
[M+H-H2O]+	153.12794	130.7
[M+HCOO]-	215.12888	154.2
[M+CH3COO]-	229.14453	185.2
[M+Na-2H]-	191.10535	142.3
[M]+	170.13013	135.7
[M]-	170.13123	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe