CID 174244

1-octyn-3-ol, 3,6-dimethyl-

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCC(C)CCC(C)(C#C)O

InChI

InChI=1S/C10H18O/c1-5-9(3)7-8-10(4,11)6-2/h2,9,11H,5,7-8H2,1,3-4H3

InChIKey

RCNQUZFTDSPUSO-UHFFFAOYSA-N

Compound name

3,6-dimethyloct-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 154.13577 Da
Monoisotopic Mass: 2.5
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]+	155.14305	138.1
[M+Na]+	177.12499	146.1
[M-H]-	153.12849	136.6
[M+NH4]+	172.16959	156.6
[M+K]+	193.09893	144.2
[M+H-H2O]+	137.13303	128.2
[M+HCOO]-	199.13397	151.9
[M+CH3COO]-	213.14962	186.6
[M+Na-2H]-	175.11044	141.5
[M]+	154.13522	133.4
[M]-	154.13632	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe