CID 16728052

Chembl225681

Structural Information

Molecular Formula

C₂₀H₁₂O₄

SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C20H12O4/c21-16(10-17(22)20(23)24)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)19(13)18(11)12/h1-9H,10H2,(H,23,24)

InChIKey

ZXYDBRLYEJKZGT-UHFFFAOYSA-N

Compound name

2,4-dioxo-4-pyren-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 316.07355 Da
Monoisotopic Mass: 4.3
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]+	317.080826	170.5
[M+Na]+	339.062768	178.1
[M-H]-	315.066274	174.1
[M+NH4]+	334.107373	187.0
[M+K]+	355.036708	173.7
[M+H-H2O]+	299.070810	162.7
[M+HCOO]-	361.071751	187.0
[M+CH3COO]-	375.087401	181.2
[M+Na-2H]-	337.048216	176.9
[M]+	316.07300142	174.9
[M]-	316.07409858	174.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.