CID 243541

6943-52-8

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C1C=CC(C2C1C(C=CC2=O)O)C(=O)O

InChI

InChI=1S/C11H12O4/c12-8-4-5-9(13)10-6(8)2-1-3-7(10)11(14)15/h1,3-8,10,12H,2H2,(H,14,15)

InChIKey

IZTKKSDDRFMLJJ-UHFFFAOYSA-N

Compound name

5-hydroxy-8-oxo-4,4a,5,8a-tetrahydro-1H-naphthalene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.07356 Da
Monoisotopic Mass: 0.1
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]+	209.080836	141.4
[M+Na]+	231.062778	148.3
[M-H]-	207.066284	143.1
[M+NH4]+	226.107383	160.1
[M+K]+	247.036718	145.6
[M+H-H2O]+	191.070820	136.4
[M+HCOO]-	253.071761	158.0
[M+CH3COO]-	267.087411	181.9
[M+Na-2H]-	229.048226	144.9
[M]+	208.07301142	137.8
[M]-	208.07410858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe