CID 6428441

Schembl9373436

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

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

InChI

InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,17H,7H2,1-6H3

InChIKey

PZTZKUAPDKQTOI-UHFFFAOYSA-N

Compound name

5-hydroxy-2,2,6,6-tetramethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 268
Patents: 266.1518 Da
Monoisotopic Mass: 3.1
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]+	267.15908	152.1
[M+Na]+	289.14102	161.2
[M-H]-	265.14452	155.3
[M+NH4]+	284.18562	173.0
[M+K]+	305.11496	159.8
[M+H-H2O]+	249.14906	149.7
[M+HCOO]-	311.15000	169.8
[M+CH3COO]-	325.16565	200.4
[M+Na-2H]-	287.12647	152.8
[M]+	266.15125	154.9
[M]-	266.15235	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe