CID 471069

3-chloro-7-(2,6-dichlorophenyl)-6,7-dihydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide

Structural Information

Molecular Formula
C17H11Cl3N2O2S
SMILES
C1=CC(=C(C(=C1)Cl)C2C3=CC=CN3C4=C(C=C(C=C4)Cl)S(=O)(=O)N2)Cl
InChI
InChI=1S/C17H11Cl3N2O2S/c18-10-6-7-13-15(9-10)25(23,24)21-17(14-5-2-8-22(13)14)16-11(19)3-1-4-12(16)20/h1-9,17,21H
InChIKey
PRIWEQWFCSNHMB-UHFFFAOYSA-N
Compound name
3-chloro-7-(2,6-dichlorophenyl)-6,7-dihydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.9607 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.96798 186.1
[M+Na]+ 434.94992 200.7
[M-H]- 410.95342 191.2
[M+NH4]+ 429.99452 201.4
[M+K]+ 450.92386 196.3
[M+H-H2O]+ 394.95796 179.3
[M+HCOO]- 456.95890 186.3
[M+CH3COO]- 470.97455 196.0
[M+Na-2H]- 432.93537 186.7
[M]+ 411.96015 188.8
[M]- 411.96125 188.8
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.