CID 5278317

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

Structural Information

Molecular Formula
C11H7ClN2O3S
SMILES
C1=CC2=C(C=C1Cl)S(=O)(=O)C3=CNC=C3C(=O)N2
InChI
InChI=1S/C11H7ClN2O3S/c12-6-1-2-8-9(3-6)18(16,17)10-5-13-4-7(10)11(15)14-8/h1-5,13H,(H,14,15)
InChIKey
WETTZMCYOLMIMB-UHFFFAOYSA-N
Compound name
8-chloro-10,10-dioxo-2,5-dihydropyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.9866 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.99388 156.9
[M+Na]+ 304.97582 169.2
[M-H]- 280.97932 159.7
[M+NH4]+ 300.02042 175.5
[M+K]+ 320.94976 166.1
[M+H-H2O]+ 264.98386 151.9
[M+HCOO]- 326.98480 165.8
[M+CH3COO]- 341.00045 168.6
[M+Na-2H]- 302.96127 160.7
[M]+ 281.98605 157.1
[M]- 281.98715 157.1
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.