CID 165658782

2792202-09-4

Structural Information

Molecular Formula

C₉H₁₀BrNO₂S

SMILES

C1CS(=O)(=O)CC2=C(N1)C=C(C=C2)Br

InChI

InChI=1S/C9H10BrNO2S/c10-8-2-1-7-6-14(12,13)4-3-11-9(7)5-8/h1-2,5,11H,3-4,6H2

InChIKey

SXPXLFNPWOVUEW-UHFFFAOYSA-N

Compound name

8-bromo-1,2,3,5-tetrahydro-4lambda6,1-benzothiazepine 4,4-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.96155 Da
Monoisotopic Mass: 1.5
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]+	275.968826	138.0
[M+Na]+	297.950768	148.5
[M-H]-	273.954274	143.7
[M+NH4]+	292.995373	158.1
[M+K]+	313.924708	140.7
[M+H-H2O]+	257.958810	139.3
[M+HCOO]-	319.959751	150.2
[M+CH3COO]-	333.975401	151.7
[M+Na-2H]-	295.936216	145.1
[M]+	274.96100142	152.2
[M]-	274.96209858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.