CID 28791553

(3s)-3-(1,3-dioxaindan-5-yl)butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C[C@@H](CC(=O)O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C11H12O4/c1-7(4-11(12)13)8-2-3-9-10(5-8)15-6-14-9/h2-3,5,7H,4,6H2,1H3,(H,12,13)/t7-/m0/s1

InChIKey

FVUFJLPORDLVTB-ZETCQYMHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.07356 Da
Monoisotopic Mass: 2.0
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	143.8
[M+Na]+	231.062778	150.9
[M-H]-	207.066284	148.2
[M+NH4]+	226.107383	162.0
[M+K]+	247.036718	151.4
[M+H-H2O]+	191.070820	138.9
[M+HCOO]-	253.071761	162.5
[M+CH3COO]-	267.087411	183.0
[M+Na-2H]-	229.048226	148.9
[M]+	208.07301142	146.1
[M]-	208.07410858	146.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.