CID 474847

Chembl323255

Structural Information

Molecular Formula

C₁₁H₈BrNO₂S₂

SMILES

C1CSC2N1C(=O)C3=C(C=CC(=C3)Br)SC2=O

InChI

InChI=1S/C11H8BrNO2S2/c12-6-1-2-8-7(5-6)9(14)13-3-4-16-10(13)11(15)17-8/h1-2,5,10H,3-4H2

InChIKey

DEJCMERWZXLMAX-UHFFFAOYSA-N

Compound name

8-bromo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 328.91797 Da
Monoisotopic Mass: 2.7
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]+	329.92525	151.9
[M+Na]+	351.90719	163.5
[M-H]-	327.91069	159.5
[M+NH4]+	346.95179	172.1
[M+K]+	367.88113	155.3
[M+H-H2O]+	311.91523	154.3
[M+HCOO]-	373.91617	159.6
[M+CH3COO]-	387.93182	165.1
[M+Na-2H]-	349.89264	154.5
[M]+	328.91742	168.1
[M]-	328.91852	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe