CID 395790

Nsc700618

Structural Information

Molecular Formula

C₁₁H₈BrNO₂S₂

SMILES

C1C2C(=O)SC3=C(C=C(C=C3)Br)C(=O)N2CS1

InChI

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

InChIKey

BSMXFJKVNOUMID-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
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