CID 395793

Nsc700621

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S₂

SMILES

CC1=CC2=C(C=C1)SC(=O)C3CSCN3C2=O

InChI

InChI=1S/C12H11NO2S2/c1-7-2-3-10-8(4-7)11(14)13-6-16-5-9(13)12(15)17-10/h2-4,9H,5-6H2,1H3

InChIKey

YWYGZHSCIJXNMT-UHFFFAOYSA-N

Compound name

8-methyl-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: 265.02313 Da
Monoisotopic Mass: 2.4
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]+	266.03041	158.0
[M+Na]+	288.01235	165.7
[M-H]-	264.01585	162.9
[M+NH4]+	283.05695	176.8
[M+K]+	303.98629	164.9
[M+H-H2O]+	248.02039	153.9
[M+HCOO]-	310.02133	166.3
[M+CH3COO]-	324.03698	168.9
[M+Na-2H]-	285.99780	157.4
[M]+	265.02258	156.9
[M]-	265.02368	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe