CID 102730

4-methyl-4-penten-2-ol

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CC(CC(=C)C)O

InChI

InChI=1S/C6H12O/c1-5(2)4-6(3)7/h6-7H,1,4H2,2-3H3

InChIKey

KPHPTSMXBAVNPX-UHFFFAOYSA-N

Compound name

4-methylpent-4-en-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1346
Patents: 100.08881 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]+	101.09609	121.6
[M+Na]+	123.07803	131.5
[M+NH4]+	118.12263	129.6
[M+K]+	139.05197	126.9
[M-H]-	99.081534	120.6
[M+Na-2H]-	121.06348	124.9
[M]+	100.08826	122.5
[M]-	100.08936	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe