CID 5278327

2h-pyrrolo[3,4-b][1,5]benzothiazepin-10(9h)-one, 2,9-dimethyl-6-chloro-, 4,4-dioxide

Structural Information

Molecular Formula
C13H11ClN2O3S
SMILES
CN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)N(C2=O)C
InChI
InChI=1S/C13H11ClN2O3S/c1-15-6-9-12(7-15)20(18,19)11-5-8(14)3-4-10(11)16(2)13(9)17/h3-7H,1-2H3
InChIKey
RGYXDHQIOOKDNV-UHFFFAOYSA-N
Compound name
8-chloro-2,5-dimethyl-10,10-dioxopyrrolo[3,4-b][1,5]benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.01788 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02516 163.5
[M+Na]+ 333.00710 177.2
[M-H]- 309.01060 169.1
[M+NH4]+ 328.05170 182.8
[M+K]+ 348.98104 175.3
[M+H-H2O]+ 293.01514 158.0
[M+HCOO]- 355.01608 174.4
[M+CH3COO]- 369.03173 176.2
[M+Na-2H]- 330.99255 165.8
[M]+ 310.01733 168.2
[M]- 310.01843 168.2
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.