CID 3069394

84609-14-3

Structural Information

Molecular Formula

C₁₁H₁₀O₆

SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)CC(C(=O)O)O

InChI

InChI=1S/C11H10O6/c12-7(4-8(13)11(14)15)6-1-2-9-10(3-6)17-5-16-9/h1-3,8,13H,4-5H2,(H,14,15)

InChIKey

FHPGAVJHVGTMET-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-2-hydroxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 238.04774 Da
Monoisotopic Mass: 0.3
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]+	239.055016	148.5
[M+Na]+	261.036958	154.7
[M-H]-	237.040464	151.5
[M+NH4]+	256.081563	164.3
[M+K]+	277.010898	155.6
[M+H-H2O]+	221.045000	143.5
[M+HCOO]-	283.045941	165.2
[M+CH3COO]-	297.061591	185.3
[M+Na-2H]-	259.022406	152.2
[M]+	238.04719142	150.5
[M]-	238.04828858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe