CID 232538

1-cyclobutyl-1-ethynylethanol

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC(C#C)(C1CCC1)O

InChI

InChI=1S/C8H12O/c1-3-8(2,9)7-5-4-6-7/h1,7,9H,4-6H2,2H3

InChIKey

OOQOQWCONGHTDA-UHFFFAOYSA-N

Compound name

2-cyclobutylbut-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 124.08881 Da
Monoisotopic Mass: 1.2
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]+	125.096086	123.8
[M+Na]+	147.078028	131.2
[M-H]-	123.081534	125.3
[M+NH4]+	142.122633	137.5
[M+K]+	163.051968	132.9
[M+H-H2O]+	107.086070	109.9
[M+HCOO]-	169.087011	137.8
[M+CH3COO]-	183.102661	181.9
[M+Na-2H]-	145.063476	129.4
[M]+	124.08826142	124.5
[M]-	124.08935858	124.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe