CID 5278323

8-chloro-2-[(2,6-difluorophenyl)methyl]-10,10-dioxo-5h-pyrrolo[3,4-b][1,5]benzothiazepin-4-one

Structural Information

Molecular Formula
C18H11ClF2N2O3S
SMILES
C1=CC(=C(C(=C1)F)CN2C=C3C(=C2)S(=O)(=O)C4=C(C=CC(=C4)Cl)NC3=O)F
InChI
InChI=1S/C18H11ClF2N2O3S/c19-10-4-5-15-16(6-10)27(25,26)17-9-23(8-12(17)18(24)22-15)7-11-13(20)2-1-3-14(11)21/h1-6,8-9H,7H2,(H,22,24)
InChIKey
QGEGBIANRYIEKU-UHFFFAOYSA-N
Compound name
8-chloro-2-[(2,6-difluorophenyl)methyl]-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

408.0147 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02198 186.0
[M+Na]+ 431.00392 199.7
[M-H]- 407.00742 190.9
[M+NH4]+ 426.04852 200.7
[M+K]+ 446.97786 195.4
[M+H-H2O]+ 391.01196 177.9
[M+HCOO]- 453.01290 193.6
[M+CH3COO]- 467.02855 196.3
[M+Na-2H]- 428.98937 186.3
[M]+ 408.01415 187.5
[M]- 408.01525 187.5
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.