CID 395785

Nsc700613

Structural Information

Molecular Formula

C₁₁H₉NO₃S₂

SMILES

C1C2C(=O)SC3=CC=CC=C3C(=O)N2CS1=O

InChI

InChI=1S/C11H9NO3S2/c13-10-7-3-1-2-4-9(7)16-11(14)8-5-17(15)6-12(8)10/h1-4,8H,5-6H2

InChIKey

VBUIEIUQVRTEJW-UHFFFAOYSA-N

Compound name

2-oxo-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: 3
Patents: 267.00238 Da
Monoisotopic Mass: 0.4
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]+	268.00966	157.4
[M+Na]+	289.99160	165.4
[M-H]-	265.99510	162.4
[M+NH4]+	285.03620	175.9
[M+K]+	305.96554	164.9
[M+H-H2O]+	249.99964	153.3
[M+HCOO]-	312.00058	166.3
[M+CH3COO]-	326.01623	168.4
[M+Na-2H]-	287.97705	157.4
[M]+	267.00183	156.6
[M]-	267.00293	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe