CID 265890

Refchem:871162

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)O

InChI

InChI=1S/C14H14O4/c1-14(2,18)7-10-11(15)8-5-3-4-6-9(8)12(16)13(10)17/h3-6,15,18H,7H2,1-2H3

InChIKey

KHMYOHWIYATDCU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.0892 Da
Monoisotopic Mass: 1.1
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]+	247.096476	152.3
[M+Na]+	269.078418	161.5
[M-H]-	245.081924	154.9
[M+NH4]+	264.123023	170.1
[M+K]+	285.052358	157.9
[M+H-H2O]+	229.086460	147.4
[M+HCOO]-	291.087401	170.2
[M+CH3COO]-	305.103051	191.0
[M+Na-2H]-	267.063866	157.6
[M]+	246.08865142	153.3
[M]-	246.08974858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.