CID 5278332

Chembl3609287

Structural Information

Molecular Formula
C16H15ClN2O2S2
SMILES
CC(=CCN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)NC2=S)C
InChI
InChI=1S/C16H15ClN2O2S2/c1-10(2)5-6-19-8-12-15(9-19)23(20,21)14-7-11(17)3-4-13(14)18-16(12)22/h3-5,7-9H,6H2,1-2H3,(H,18,22)
InChIKey
YYMNXAKNFSJMMP-UHFFFAOYSA-N
Compound name
8-chloro-2-(3-methylbut-2-enyl)-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

366.02634 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.03362 179.8
[M+Na]+ 389.01556 190.2
[M-H]- 365.01906 182.6
[M+NH4]+ 384.06016 195.9
[M+K]+ 404.98950 186.1
[M+H-H2O]+ 349.02360 175.0
[M+HCOO]- 411.02454 182.1
[M+CH3COO]- 425.04019 189.1
[M+Na-2H]- 387.00101 178.6
[M]+ 366.02579 181.7
[M]- 366.02689 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.