CID 5278319

Chembl3609283

Structural Information

Molecular Formula
C15H13ClN2O3S
SMILES
C1CC1CN2C=C3C(=C2)S(=O)(=O)C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C15H13ClN2O3S/c16-10-3-4-12-13(5-10)22(20,21)14-8-18(6-9-1-2-9)7-11(14)15(19)17-12/h3-5,7-9H,1-2,6H2,(H,17,19)
InChIKey
ZDSBYTJELDPRCP-UHFFFAOYSA-N
Compound name
8-chloro-2-(cyclopropylmethyl)-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

336.03354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04082 171.1
[M+Na]+ 359.02276 183.1
[M-H]- 335.02626 177.3
[M+NH4]+ 354.06736 183.3
[M+K]+ 374.99670 179.6
[M+H-H2O]+ 319.03080 165.2
[M+HCOO]- 381.03174 179.8
[M+CH3COO]- 395.04739 181.4
[M+Na-2H]- 357.00821 172.5
[M]+ 336.03299 175.1
[M]- 336.03409 175.1
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.