CID 6320913

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

Structural Information

Molecular Formula
C20H15ClN2O3S
SMILES
C1=CC=C(C=C1)C=CCN2C=C3C(=C2)S(=O)(=O)C4=C(C=CC(=C4)Cl)NC3=O
InChI
InChI=1S/C20H15ClN2O3S/c21-15-8-9-17-18(11-15)27(25,26)19-13-23(12-16(19)20(24)22-17)10-4-7-14-5-2-1-3-6-14/h1-9,11-13H,10H2,(H,22,24)
InChIKey
DNRGUJZPABIANY-UHFFFAOYSA-N
Compound name
8-chloro-10,10-dioxo-2-(3-phenylprop-2-enyl)-5H-pyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.0492 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05648 193.8
[M+Na]+ 421.03842 205.4
[M-H]- 397.04192 200.2
[M+NH4]+ 416.08302 208.4
[M+K]+ 437.01236 200.6
[M+H-H2O]+ 381.04646 186.6
[M+HCOO]- 443.04740 202.8
[M+CH3COO]- 457.06305 203.5
[M+Na-2H]- 419.02387 194.8
[M]+ 398.04865 195.9
[M]- 398.04975 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.