CID 66866343

131986-05-5

Structural Information

Molecular Formula

C₁₃H₁₀O₃

SMILES

CC(=O)C1=CC=C(C2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16)

InChIKey

DOCFRBZXXQJPBD-UHFFFAOYSA-N

Compound name

4-acetylnaphthalene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 214.06299 Da
Monoisotopic Mass: 2.8
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]+	215.07027	143.3
[M+Na]+	237.05221	151.7
[M-H]-	213.05571	147.0
[M+NH4]+	232.09681	162.4
[M+K]+	253.02615	148.7
[M+H-H2O]+	197.06025	137.6
[M+HCOO]-	259.06119	164.0
[M+CH3COO]-	273.07684	186.8
[M+Na-2H]-	235.03766	148.5
[M]+	214.06244	144.1
[M]-	214.06354	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe