CID 474851

Chembl443016

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S₂

SMILES

CC1=CC2=C(C=C1)SC(=O)C3N(C2=O)CCS3=O

InChI

InChI=1S/C12H11NO3S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-18(16)11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3

InChIKey

VRXBYSZHCUPLRU-UHFFFAOYSA-N

Compound name

8-methyl-3-oxo-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: 1
Patents: 281.01804 Da
Monoisotopic Mass: 0.9
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]+	282.02532	161.0
[M+Na]+	304.00726	169.2
[M-H]-	280.01076	166.1
[M+NH4]+	299.05186	179.2
[M+K]+	319.98120	168.6
[M+H-H2O]+	264.01530	157.0
[M+HCOO]-	326.01624	169.5
[M+CH3COO]-	340.03189	171.9
[M+Na-2H]-	301.99271	160.1
[M]+	281.01749	160.9
[M]-	281.01859	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe