CID 285869

2,2-dimethyl-2h-1,3-benzodioxole

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

CC1(OC2=CC=CC=C2O1)C

InChI

InChI=1S/C9H10O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3

InChIKey

BWBIFYYKIWPTRV-UHFFFAOYSA-N

Compound name

2,2-dimethyl-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 587
Patents: 150.06808 Da
Monoisotopic Mass: 2.4
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]+	151.075356	126.5
[M+Na]+	173.057298	136.5
[M-H]-	149.060804	133.0
[M+NH4]+	168.101903	150.3
[M+K]+	189.031238	137.2
[M+H-H2O]+	133.065340	122.6
[M+HCOO]-	195.066281	149.0
[M+CH3COO]-	209.081931	142.2
[M+Na-2H]-	171.042746	136.8
[M]+	150.06753142	129.4
[M]-	150.06862858	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe