CID 67490

4h-1,3-benzodioxin

Structural Information

Molecular Formula

C₈H₈O₂

SMILES

C1C2=CC=CC=C2OCO1

InChI

InChI=1S/C8H8O2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4H,5-6H2

InChIKey

TWSIYGATPWEKBK-UHFFFAOYSA-N

Compound name

4H-1,3-benzodioxine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 13325
Patents: 136.05243 Da
Monoisotopic Mass: 1.4
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]+	137.059706	122.0
[M+Na]+	159.041648	129.5
[M-H]-	135.045154	127.7
[M+NH4]+	154.086253	142.1
[M+K]+	175.015588	130.6
[M+H-H2O]+	119.049690	116.6
[M+HCOO]-	181.050631	142.7
[M+CH3COO]-	195.066281	136.6
[M+Na-2H]-	157.027096	134.0
[M]+	136.05188142	121.6
[M]-	136.05297858	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe