CID 138986

7315-32-4

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

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

InChI

InChI=1S/C9H8O2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h2-5H,1,6H2

InChIKey

VWAVZAMMNJMAEM-UHFFFAOYSA-N

Compound name

5-ethenyl-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 357
Patents: 148.05243 Da
Monoisotopic Mass: 2.9
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]+	149.05971	126.2
[M+Na]+	171.04165	135.4
[M-H]-	147.04515	132.3
[M+NH4]+	166.08625	147.9
[M+K]+	187.01559	135.4
[M+H-H2O]+	131.04969	121.7
[M+HCOO]-	193.05063	148.8
[M+CH3COO]-	207.06628	173.5
[M+Na-2H]-	169.02710	135.3
[M]+	148.05188	128.0
[M]-	148.05298	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe