CID 591178

41764-07-2

Structural Information

Molecular Formula

C₁₁H₁₀O₅

SMILES

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

InChI

InChI=1S/C11H10O5/c12-8(2-4-11(13)14)7-1-3-9-10(5-7)16-6-15-9/h1,3,5H,2,4,6H2,(H,13,14)

InChIKey

PAZRPPFUVZPPCS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 222.05283 Da
Monoisotopic Mass: 0.1
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]+	223.060106	145.1
[M+Na]+	245.042048	152.3
[M-H]-	221.045554	149.6
[M+NH4]+	240.086653	162.5
[M+K]+	261.015988	152.9
[M+H-H2O]+	205.050090	140.1
[M+HCOO]-	267.051031	164.2
[M+CH3COO]-	281.066681	184.4
[M+Na-2H]-	243.027496	150.4
[M]+	222.05228142	148.2
[M]-	222.05337858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe