CID 19614615

77269-66-0

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC(CC1=CC2=C(C=C1)OCO2)C(=O)O

InChI

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

InChIKey

DBXAHUCZEXVUKS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 208.07356 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]+	209.08084	143.8
[M+Na]+	231.06278	150.9
[M-H]-	207.06628	148.2
[M+NH4]+	226.10738	162.0
[M+K]+	247.03672	151.4
[M+H-H2O]+	191.07082	138.9
[M+HCOO]-	253.07176	162.5
[M+CH3COO]-	267.08741	183.0
[M+Na-2H]-	229.04823	148.9
[M]+	208.07301	146.1
[M]-	208.07411	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe