CID 456169

Bdbm50115580

Structural Information

Molecular Formula

C₁₄H₁₀O₈

SMILES

C1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-4H,5-6H2,(H,19,20)(H,21,22)

InChIKey

ZFJABBLIGDTCCQ-UHFFFAOYSA-N

Compound name

4-[3-(3-carboxy-3-oxopropanoyl)phenyl]-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 306.03757 Da
Monoisotopic Mass: 0.4
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]+	307.04485	159.9
[M+Na]+	329.02679	164.5
[M-H]-	305.03029	160.4
[M+NH4]+	324.07139	172.0
[M+K]+	345.00073	164.2
[M+H-H2O]+	289.03483	153.6
[M+HCOO]-	351.03577	176.7
[M+CH3COO]-	365.05142	200.2
[M+Na-2H]-	327.01224	157.3
[M]+	306.03702	161.9
[M]-	306.03812	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe