CID 70202540

18798-93-1

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CCC(C1=CC2=C(C=C1)OCO2)C(=O)O

InChI

InChI=1S/C11H12O4/c1-2-8(11(12)13)7-3-4-9-10(5-7)15-6-14-9/h3-5,8H,2,6H2,1H3,(H,12,13)

InChIKey

VCLXXZTVOXTYIL-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 208.07356 Da
Monoisotopic Mass: 2.3
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]+	209.08084	143.1
[M+Na]+	231.06278	153.8
[M+NH4]+	226.10738	150.6
[M+K]+	247.03672	152.0
[M-H]-	207.06628	146.0
[M+Na-2H]-	229.04823	145.7
[M]+	208.07301	145.3
[M]-	208.07411	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe