CID 41676

4,5-dimethyl-3-hydroxy-hept-2-ene

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

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

InChI

InChI=1S/C9H18O/c1-5-7(3)8(4)9(10)6-2/h6-8,10H,5H2,1-4H3

InChIKey

HYWAFUMZYFOODP-UHFFFAOYSA-N

Compound name

4,5-dimethylhept-2-en-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 142.13577 Da
Monoisotopic Mass: 3.2
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]+	143.143046	135.7
[M+Na]+	165.124988	141.1
[M-H]-	141.128494	134.5
[M+NH4]+	160.169593	156.8
[M+K]+	181.098928	140.4
[M+H-H2O]+	125.133030	131.5
[M+HCOO]-	187.133971	154.6
[M+CH3COO]-	201.149621	176.6
[M+Na-2H]-	163.110436	137.0
[M]+	142.13522142	135.0
[M]-	142.13631858	135.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.