CID 59591622

701209-98-5

Structural Information

Molecular Formula

C₉H₁₀Br₂O₂S

SMILES

C1C(COC2=CSC=C2O1)(CBr)CBr

InChI

InChI=1S/C9H10Br2O2S/c10-3-9(4-11)5-12-7-1-14-2-8(7)13-6-9/h1-2H,3-6H2

InChIKey

JSDPDQPADLMIHM-UHFFFAOYSA-N

Compound name

3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 339.87683 Da
Monoisotopic Mass: 3.0
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]+	340.88411	145.7
[M+Na]+	362.86605	140.0
[M+NH4]+	357.91065	148.8
[M+K]+	378.83999	146.2
[M-H]-	338.86955	147.5
[M+Na-2H]-	360.85150	146.9
[M]+	339.87628	144.8
[M]-	339.87738	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe