CID 5278328

8-chloro-5-ethyl-2-methyl-10,10-dioxo-pyrrolo[3,4-b][1,5]benzothiazepin-4-one

Structural Information

Molecular Formula
C14H13ClN2O3S
SMILES
CCN1C2=C(C=C(C=C2)Cl)S(=O)(=O)C3=CN(C=C3C1=O)C
InChI
InChI=1S/C14H13ClN2O3S/c1-3-17-11-5-4-9(15)6-12(11)21(19,20)13-8-16(2)7-10(13)14(17)18/h4-8H,3H2,1-2H3
InChIKey
LUIUELWZPLJSGE-UHFFFAOYSA-N
Compound name
8-chloro-5-ethyl-2-methyl-10,10-dioxopyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.03354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04082 167.8
[M+Na]+ 347.02276 181.0
[M-H]- 323.02626 173.2
[M+NH4]+ 342.06736 186.6
[M+K]+ 362.99670 178.9
[M+H-H2O]+ 307.03080 162.1
[M+HCOO]- 369.03174 178.4
[M+CH3COO]- 383.04739 180.0
[M+Na-2H]- 345.00821 169.7
[M]+ 324.03299 172.8
[M]- 324.03409 172.8
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.