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]+ 351.056476 176.0
[M+Na]+ 373.038418 187.2
[M-H]- 349.041924 179.6
[M+NH4]+ 368.083023 192.8
[M+K]+ 389.012358 184.0
[M+H-H2O]+ 333.046460 170.4
[M+HCOO]- 395.047401 183.8
[M+CH3COO]- 409.063051 186.5
[M+Na-2H]- 371.023866 176.4
[M]+ 350.04865142 178.5
[M]- 350.04974858 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.