CID 56923686

897922-06-4

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

C1C(OC2=CSC=C2O1)CBr

InChI

InChI=1S/C7H7BrO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2

InChIKey

KDSOGKRKOMFASM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 233.93501 Da
Monoisotopic Mass: 2.1
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]+	234.94229	135.4
[M+Na]+	256.92423	148.1
[M-H]-	232.92773	144.2
[M+NH4]+	251.96883	158.2
[M+K]+	272.89817	140.2
[M+H-H2O]+	216.93227	137.6
[M+HCOO]-	278.93321	150.5
[M+CH3COO]-	292.94886	151.7
[M+Na-2H]-	254.90968	142.8
[M]+	233.93446	156.7
[M]-	233.93556	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe