CID 5278320

Chembl505825

Structural Information

Molecular Formula
C16H15ClN2O3S
SMILES
CC(=CCN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)NC2=O)C
InChI
InChI=1S/C16H15ClN2O3S/c1-10(2)5-6-19-8-12-15(9-19)23(21,22)14-7-11(17)3-4-13(14)18-16(12)20/h3-5,7-9H,6H2,1-2H3,(H,18,20)
InChIKey
SZUPCOWIUIEBQF-UHFFFAOYSA-N
Compound name
8-chloro-2-(3-methylbut-2-enyl)-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

350.0492 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.05648 176.0
[M+Na]+ 373.03842 187.2
[M-H]- 349.04192 179.6
[M+NH4]+ 368.08302 192.8
[M+K]+ 389.01236 184.0
[M+H-H2O]+ 333.04646 170.4
[M+HCOO]- 395.04740 183.8
[M+CH3COO]- 409.06305 186.5
[M+Na-2H]- 371.02387 176.4
[M]+ 350.04865 178.5
[M]- 350.04975 178.5
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.