CID 5278321

Chembl3609284

Structural Information

Molecular Formula
C13H11ClN2O3S2
SMILES
CSCN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)NC2=O
InChI
InChI=1S/C13H11ClN2O3S2/c1-20-7-16-5-9-12(6-16)21(18,19)11-4-8(14)2-3-10(11)15-13(9)17/h2-6H,7H2,1H3,(H,15,17)
InChIKey
ULQCZNYLQLZSLJ-UHFFFAOYSA-N
Compound name
8-chloro-2-(methylsulfanylmethyl)-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.98996 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.99724 171.8
[M+Na]+ 364.97918 183.2
[M-H]- 340.98268 175.0
[M+NH4]+ 360.02378 188.8
[M+K]+ 380.95312 180.3
[M+H-H2O]+ 324.98722 167.1
[M+HCOO]- 386.98816 176.1
[M+CH3COO]- 401.00381 182.2
[M+Na-2H]- 362.96463 173.0
[M]+ 341.98941 175.2
[M]- 341.99051 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.