CID 86071809

Dtxsid001280546

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCC(C#CC(C)O)(C(C)(C)C)O

InChI

InChI=1S/C12H22O2/c1-6-8-12(14,11(3,4)5)9-7-10(2)13/h10,13-14H,6,8H2,1-5H3

InChIKey

OHQLVYCERPSXSW-UHFFFAOYSA-N

Compound name

5-tert-butyloct-3-yne-2,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 198.16199 Da
Monoisotopic Mass: 2.2
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]+	199.16927	153.3
[M+Na]+	221.15121	160.5
[M-H]-	197.15471	150.6
[M+NH4]+	216.19581	169.8
[M+K]+	237.12515	158.6
[M+H-H2O]+	181.15925	143.8
[M+HCOO]-	243.16019	163.9
[M+CH3COO]-	257.17584	190.0
[M+Na-2H]-	219.13666	155.6
[M]+	198.16144	148.1
[M]-	198.16254	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe