CID 75112

2171-74-6

Structural Information

Molecular Formula

C₇H₄O₃

SMILES

C1=CC=C2C(=C1)OC(=O)O2

InChI

InChI=1S/C7H4O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

InChIKey

NZPSDGIEKAQVEZ-UHFFFAOYSA-N

Compound name

1,3-benzodioxol-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1954
Patents: 136.01604 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]+	137.023316	116.9
[M+Na]+	159.005258	129.1
[M-H]-	135.008764	124.2
[M+NH4]+	154.049863	139.4
[M+K]+	174.979198	129.8
[M+H-H2O]+	119.013300	112.8
[M+HCOO]-	181.014241	143.4
[M+CH3COO]-	195.029891	134.2
[M+Na-2H]-	156.990706	129.2
[M]+	136.01549142	122.5
[M]-	136.01658858	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe