CID 10035945

193885-36-8

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC(C1=CC2=C(C=C1)OCCO2)C(=O)O

InChI

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

InChIKey

REEHPTZXDPTHNZ-UHFFFAOYSA-N

Compound name

2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 208.07356 Da
Monoisotopic Mass: 1.7
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	142.7
[M+Na]+	231.06278	148.9
[M-H]-	207.06628	146.9
[M+NH4]+	226.10738	159.0
[M+K]+	247.03672	149.8
[M+H-H2O]+	191.07082	136.8
[M+HCOO]-	253.07176	159.3
[M+CH3COO]-	267.08741	183.6
[M+Na-2H]-	229.04823	149.4
[M]+	208.07301	142.9
[M]-	208.07411	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe