CID 469725

206256-29-3

Structural Information

Molecular Formula
C15H9ClN2OS
SMILES
C1=CC=C2C(=C1)NC(=O)C3=C(S2)C4=C(N3)C=CC(=C4)Cl
InChI
InChI=1S/C15H9ClN2OS/c16-8-5-6-10-9(7-8)14-13(17-10)15(19)18-11-3-1-2-4-12(11)20-14/h1-7,17H,(H,18,19)
InChIKey
BIPIJISKHXJLFJ-UHFFFAOYSA-N
Compound name
2-chloro-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

300.01242 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.01970 164.5
[M+Na]+ 323.00164 177.2
[M-H]- 299.00514 168.2
[M+NH4]+ 318.04624 182.0
[M+K]+ 338.97558 172.5
[M+H-H2O]+ 283.00968 159.7
[M+HCOO]- 345.01062 173.1
[M+CH3COO]- 359.02627 175.8
[M+Na-2H]- 320.98709 168.7
[M]+ 300.01187 165.1
[M]- 300.01297 165.1
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.