CID 20507

4442-72-2

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC1(OC2=CC=CC=C2O1)CC(=O)O

InChI

InChI=1S/C10H10O4/c1-10(6-9(11)12)13-7-4-2-3-5-8(7)14-10/h2-5H,6H2,1H3,(H,11,12)

InChIKey

KBBSSMZKVMEGDK-UHFFFAOYSA-N

Compound name

2-(2-methyl-1,3-benzodioxol-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.0579 Da
Monoisotopic Mass: 1.5
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]+	195.06518	137.7
[M+Na]+	217.04712	146.5
[M-H]-	193.05062	142.6
[M+NH4]+	212.09172	158.6
[M+K]+	233.02106	147.0
[M+H-H2O]+	177.05516	133.6
[M+HCOO]-	239.05610	157.8
[M+CH3COO]-	253.07175	178.6
[M+Na-2H]-	215.03257	145.8
[M]+	194.05735	140.7
[M]-	194.05845	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe