CID 5278325

8-chloro-2-(1-naphthylmethyl)-10,10-dioxo-5h-pyrrolo[3,4-b][1,5]benzothiazepin-4-one

Structural Information

Molecular Formula
C22H15ClN2O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2CN3C=C4C(=C3)S(=O)(=O)C5=C(C=CC(=C5)Cl)NC4=O
InChI
InChI=1S/C22H15ClN2O3S/c23-16-8-9-19-20(10-16)29(27,28)21-13-25(12-18(21)22(26)24-19)11-15-6-3-5-14-4-1-2-7-17(14)15/h1-10,12-13H,11H2,(H,24,26)
InChIKey
LUCKHEIIYAOVDK-UHFFFAOYSA-N
Compound name
8-chloro-2-(naphthalen-1-ylmethyl)-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.0492 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.05648 200.7
[M+Na]+ 445.03842 214.6
[M-H]- 421.04192 208.8
[M+NH4]+ 440.08302 215.6
[M+K]+ 461.01236 209.5
[M+H-H2O]+ 405.04646 193.6
[M+HCOO]- 467.04740 210.1
[M+CH3COO]- 481.06305 210.8
[M+Na-2H]- 443.02387 203.8
[M]+ 422.04865 205.0
[M]- 422.04975 205.0
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.