CID 5325550

Schembl9370473

Structural Information

Molecular Formula

C₁₄H₂₀O₄

SMILES

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

InChI

InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3

InChIKey

ZOAWAFFEEBTHOX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 252.13615 Da
Monoisotopic Mass: 2.9
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]+	253.14343	147.5
[M+Na]+	275.12537	157.1
[M-H]-	251.12887	150.9
[M+NH4]+	270.16997	169.0
[M+K]+	291.09931	155.9
[M+H-H2O]+	235.13341	145.3
[M+HCOO]-	297.13435	165.6
[M+CH3COO]-	311.15000	197.4
[M+Na-2H]-	273.11082	148.8
[M]+	252.13560	150.0
[M]-	252.13670	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe