CID 16728047

Chembl226484

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

CC1=CC2=C(C=C1)C=C(C=C2)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C15H12O4/c1-9-2-3-11-7-12(5-4-10(11)6-9)13(16)8-14(17)15(18)19/h2-7H,8H2,1H3,(H,18,19)

InChIKey

LEBHIBQBVRLSQP-UHFFFAOYSA-N

Compound name

4-(6-methylnaphthalen-2-yl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.07355 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]+	257.080826	154.2
[M+Na]+	279.062768	161.5
[M-H]-	255.066274	157.5
[M+NH4]+	274.107373	171.2
[M+K]+	295.036708	158.7
[M+H-H2O]+	239.070810	148.0
[M+HCOO]-	301.071751	173.5
[M+CH3COO]-	315.087401	195.0
[M+Na-2H]-	277.048216	157.2
[M]+	256.07300142	155.7
[M]-	256.07409858	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.