CID 9815427

Claritone

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

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

InChI

InChI=1S/C12H22O/c1-9(2)7-8-12(5,6)11(13)10(3)4/h7,10H,8H2,1-6H3

InChIKey

CTLDWNVYXLHMAS-UHFFFAOYSA-N

Compound name

2,4,4,7-tetramethyloct-6-en-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2762
Patents: 182.16707 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]+	183.17435	144.8
[M+Na]+	205.15629	150.2
[M-H]-	181.15979	144.8
[M+NH4]+	200.20089	165.1
[M+K]+	221.13023	149.5
[M+H-H2O]+	165.16433	140.7
[M+HCOO]-	227.16527	162.9
[M+CH3COO]-	241.18092	187.7
[M+Na-2H]-	203.14174	146.0
[M]+	182.16652	146.0
[M]-	182.16762	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe