CID 91749580

2-(3-hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CC1=C(C=C(C=C1)C(C)C(=O)C=C(C)C)O

InChI

InChI=1S/C14H18O2/c1-9(2)7-14(16)11(4)12-6-5-10(3)13(15)8-12/h5-8,11,15H,1-4H3

InChIKey

WZHLEYQOLDOTEY-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.13068 Da
Monoisotopic Mass: 3.6
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]+	219.13796	149.9
[M+Na]+	241.11990	156.5
[M-H]-	217.12340	152.3
[M+NH4]+	236.16450	168.0
[M+K]+	257.09384	153.9
[M+H-H2O]+	201.12794	144.4
[M+HCOO]-	263.12888	169.2
[M+CH3COO]-	277.14453	190.4
[M+Na-2H]-	239.10535	150.0
[M]+	218.13013	150.1
[M]-	218.13123	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe