CID 592453

7228-35-5

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

COC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C8H8O3/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2,1H3

InChIKey

ZOILPUKKYLZIMU-UHFFFAOYSA-N

Compound name

5-methoxy-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 292
Patents: 152.04735 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]+	153.054626	125.4
[M+Na]+	175.036568	134.7
[M-H]-	151.040074	131.7
[M+NH4]+	170.081173	147.0
[M+K]+	191.010508	136.1
[M+H-H2O]+	135.044610	120.9
[M+HCOO]-	197.045551	148.5
[M+CH3COO]-	211.061201	173.3
[M+Na-2H]-	173.022016	135.2
[M]+	152.04680142	129.1
[M]-	152.04789858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe