CID 14632996

Alpha-turmerone

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

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

InChI

InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3

InChIKey

XOCANRBEOZQNAQ-UHFFFAOYSA-N

Compound name

2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 196
Patents: 218.16707 Da
Monoisotopic Mass: 3.8
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]+	219.174346	153.2
[M+Na]+	241.156288	158.0
[M-H]-	217.159794	156.1
[M+NH4]+	236.200893	171.8
[M+K]+	257.130228	155.6
[M+H-H2O]+	201.164330	147.3
[M+HCOO]-	263.165271	172.1
[M+CH3COO]-	277.180921	193.1
[M+Na-2H]-	239.141736	153.0
[M]+	218.16652142	152.4
[M]-	218.16761858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe