CID 12130142

1,3-benzodioxole-4-butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C1OC2=CC=CC(=C2O1)CCCC(=O)O

InChI

InChI=1S/C11H12O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1,3,5H,2,4,6-7H2,(H,12,13)

InChIKey

LQOVFVGJOQVSNS-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-4-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.07356 Da
Monoisotopic Mass: 1.8
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]+	209.080836	143.1
[M+Na]+	231.062778	150.5
[M-H]-	207.066284	147.5
[M+NH4]+	226.107383	161.4
[M+K]+	247.036718	150.6
[M+H-H2O]+	191.070820	138.1
[M+HCOO]-	253.071761	162.9
[M+CH3COO]-	267.087411	182.0
[M+Na-2H]-	229.048226	149.5
[M]+	208.07301142	146.1
[M]-	208.07410858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe