CID 56817

3-methyl-5-ethyl-6-nonyn-5,9-diol

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCC(C)CC(CC)(C#CCCO)O

InChI

InChI=1S/C12H22O2/c1-4-11(3)10-12(14,5-2)8-6-7-9-13/h11,13-14H,4-5,7,9-10H2,1-3H3

InChIKey

VSSFHUMHSIBAAM-UHFFFAOYSA-N

Compound name

5-ethyl-7-methylnon-3-yne-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.16199 Da
Monoisotopic Mass: 2.4
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	150.8
[M+Na]+	221.15121	157.7
[M-H]-	197.15471	147.7
[M+NH4]+	216.19581	167.2
[M+K]+	237.12515	155.1
[M+H-H2O]+	181.15925	140.6
[M+HCOO]-	243.16019	162.9
[M+CH3COO]-	257.17584	190.1
[M+Na-2H]-	219.13666	152.6
[M]+	198.16144	146.2
[M]-	198.16254	146.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.