CID 3059703

77008-96-9

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC(C)C(C=C)(C#C)O

InChI

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

InChIKey

DZAQDRZPABEOND-UHFFFAOYSA-N

Compound name

3-propan-2-ylpent-1-en-4-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 124.08881 Da
Monoisotopic Mass: 1.7
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]+	125.09609	129.7
[M+Na]+	147.07803	138.7
[M-H]-	123.08153	128.6
[M+NH4]+	142.12263	149.3
[M+K]+	163.05197	136.7
[M+H-H2O]+	107.08607	120.3
[M+HCOO]-	169.08701	144.2
[M+CH3COO]-	183.10266	180.3
[M+Na-2H]-	145.06348	134.0
[M]+	124.08826	123.8
[M]-	124.08936	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe