CID 264923

15298-01-8

Structural Information

Molecular Formula

C₁₅H₁₆O₄

SMILES

CC(C)(CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)O

InChI

InChI=1S/C15H16O4/c1-15(2,19)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18/h3-6,16,19H,7-8H2,1-2H3

InChIKey

XKHIPCDZGJWMJE-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(3-hydroxy-3-methylbutyl)naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 260.10486 Da
Monoisotopic Mass: 1.4
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]+	261.112136	157.0
[M+Na]+	283.094078	165.7
[M-H]-	259.097584	159.4
[M+NH4]+	278.138683	174.2
[M+K]+	299.068018	161.9
[M+H-H2O]+	243.102120	151.9
[M+HCOO]-	305.103061	174.5
[M+CH3COO]-	319.118711	194.0
[M+Na-2H]-	281.079526	161.7
[M]+	260.10431142	158.3
[M]-	260.10540858	158.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.