CID 469721

206256-21-5

Structural Information

Molecular Formula
C15H9ClN2O3S
SMILES
C1=CC=C2C(=C1)NC(=O)C3=C(S2(=O)=O)C4=C(N3)C=CC(=C4)Cl
InChI
InChI=1S/C15H9ClN2O3S/c16-8-5-6-10-9(7-8)14-13(17-10)15(19)18-11-3-1-2-4-12(11)22(14,20)21/h1-7,17H,(H,18,19)
InChIKey
KQKZEKTZSJACKL-UHFFFAOYSA-N
Compound name
2-chloro-12,12-dioxo-5,7-dihydroindolo[3,2-b][1,5]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.00223 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00951 171.8
[M+Na]+ 354.99145 186.0
[M-H]- 330.99495 176.0
[M+NH4]+ 350.03605 189.9
[M+K]+ 370.96539 181.5
[M+H-H2O]+ 314.99949 166.8
[M+HCOO]- 377.00043 180.8
[M+CH3COO]- 391.01608 183.3
[M+Na-2H]- 352.97690 176.8
[M]+ 332.00168 174.3
[M]- 332.00278 174.3
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.