CID 136071

1,4-benzodioxin

Structural Information

Molecular Formula

C₈H₆O₂

SMILES

C1=CC=C2C(=C1)OC=CO2

InChI

InChI=1S/C8H6O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

InChIKey

HPARLNRMYDSBNO-UHFFFAOYSA-N

Compound name

1,4-benzodioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 5330
Patents: 134.03677 Da
Monoisotopic Mass: 1.6
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]+	135.044046	120.4
[M+Na]+	157.025988	129.0
[M-H]-	133.029494	126.5
[M+NH4]+	152.070593	140.6
[M+K]+	172.999928	129.8
[M+H-H2O]+	117.034030	115.0
[M+HCOO]-	179.034971	142.5
[M+CH3COO]-	193.050621	135.6
[M+Na-2H]-	155.011436	133.4
[M]+	134.03622142	121.5
[M]-	134.03731858	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe