CID 510658

Chembl185898

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

CC1=CC=CC=C1C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)

InChIKey

AVVYWVLNDGDANA-UHFFFAOYSA-N

Compound name

4-(2-methylphenyl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 206.0579 Da
Monoisotopic Mass: 1.5
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]+	207.06518	141.5
[M+Na]+	229.04712	148.5
[M-H]-	205.05062	144.0
[M+NH4]+	224.09172	159.4
[M+K]+	245.02106	147.0
[M+H-H2O]+	189.05516	135.8
[M+HCOO]-	251.05610	162.4
[M+CH3COO]-	265.07175	184.1
[M+Na-2H]-	227.03257	143.9
[M]+	206.05735	142.4
[M]-	206.05845	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe