CID 71413571

1,3,5,11-bisabolatetraen-10-one

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

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

InChI

InChI=1S/C15H20O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,13H,1,7,10H2,2-4H3

InChIKey

JVRYIUOXNFDSNU-UHFFFAOYSA-N

Compound name

2-methyl-6-(4-methylphenyl)hept-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.15141 Da
Monoisotopic Mass: 3.9
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]+	217.158686	151.4
[M+Na]+	239.140628	157.0
[M-H]-	215.144134	154.6
[M+NH4]+	234.185233	170.0
[M+K]+	255.114568	154.4
[M+H-H2O]+	199.148670	145.4
[M+HCOO]-	261.149611	171.6
[M+CH3COO]-	275.165261	193.5
[M+Na-2H]-	237.126076	152.1
[M]+	216.15086142	152.0
[M]-	216.15195858	152.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.