CID 142821

3-methyl-6-hepten-1-yn-3-ol

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

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

InChI

InChI=1S/C8H12O/c1-4-6-7-8(3,9)5-2/h2,4,9H,1,6-7H2,3H3

InChIKey

PVJVUJJZSINIGV-UHFFFAOYSA-N

Compound name

3-methylhept-6-en-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 124.08881 Da
Monoisotopic Mass: 1.3
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	129.1
[M+Na]+	147.07803	138.3
[M-H]-	123.08153	127.9
[M+NH4]+	142.12263	148.7
[M+K]+	163.05197	135.9
[M+H-H2O]+	107.08607	119.6
[M+HCOO]-	169.08701	144.5
[M+CH3COO]-	183.10266	179.6
[M+Na-2H]-	145.06348	134.5
[M]+	124.08826	123.7
[M]-	124.08936	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe