CID 131752435

2-(3-hydroxy-4-methylphenyl)-6-methylheptan-4-one

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

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

InChI

InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-6,9-10,12,17H,7-8H2,1-4H3

InChIKey

VLJVBISZYRTNJO-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-4-methylphenyl)-6-methylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.16199 Da
Monoisotopic Mass: 3.4
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]+	235.169266	156.1
[M+Na]+	257.151208	161.9
[M-H]-	233.154714	158.2
[M+NH4]+	252.195813	173.6
[M+K]+	273.125148	159.6
[M+H-H2O]+	217.159250	150.3
[M+HCOO]-	279.160191	174.8
[M+CH3COO]-	293.175841	194.9
[M+Na-2H]-	255.136656	155.6
[M]+	234.16144142	157.4
[M]-	234.16253858	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.