CID 5278318

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

Structural Information

Molecular Formula
C12H9ClN2O3S
SMILES
CN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)NC2=O
InChI
InChI=1S/C12H9ClN2O3S/c1-15-5-8-11(6-15)19(17,18)10-4-7(13)2-3-9(10)14-12(8)16/h2-6H,1H3,(H,14,16)
InChIKey
MYZZCDNJTNRWKU-UHFFFAOYSA-N
Compound name
8-chloro-2-methyl-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.00223 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00951 160.3
[M+Na]+ 318.99145 173.3
[M-H]- 294.99495 164.5
[M+NH4]+ 314.03605 179.3
[M+K]+ 334.96539 170.8
[M+H-H2O]+ 278.99949 155.1
[M+HCOO]- 341.00043 170.2
[M+CH3COO]- 355.01608 172.5
[M+Na-2H]- 316.97690 163.4
[M]+ 296.00168 162.8
[M]- 296.00278 162.8
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.