CID 12222648

56920-74-2

Structural Information

Molecular Formula

C₁₀H₉BrO₄

SMILES

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

InChI

InChI=1S/C10H9BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h3-4H,1-2,5H2,(H,12,13)

InChIKey

URIRSTDHDAEDNP-UHFFFAOYSA-N

Compound name

3-(6-bromo-1,3-benzodioxol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.9684 Da
Monoisotopic Mass: 2.2
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]+	272.97568	151.9
[M+Na]+	294.95762	153.9
[M+NH4]+	290.00222	155.8
[M+K]+	310.93156	157.1
[M-H]-	270.96112	153.2
[M+Na-2H]-	292.94307	151.6
[M]+	271.96785	151.2
[M]-	271.96895	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.