CID 471067

3-chloro-7-phenyl-6,7-dihydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide

Structural Information

Molecular Formula
C17H13ClN2O2S
SMILES
C1=CC=C(C=C1)C2C3=CC=CN3C4=C(C=C(C=C4)Cl)S(=O)(=O)N2
InChI
InChI=1S/C17H13ClN2O2S/c18-13-8-9-14-16(11-13)23(21,22)19-17(12-5-2-1-3-6-12)15-7-4-10-20(14)15/h1-11,17,19H
InChIKey
KGUQAXJWBXBUFW-UHFFFAOYSA-N
Compound name
3-chloro-7-phenyl-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

344.03864 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04592 178.6
[M+Na]+ 367.02786 190.5
[M-H]- 343.03136 185.2
[M+NH4]+ 362.07246 195.3
[M+K]+ 383.00180 186.3
[M+H-H2O]+ 327.03590 171.6
[M+HCOO]- 389.03684 188.1
[M+CH3COO]- 403.05249 189.4
[M+Na-2H]- 365.01331 181.4
[M]+ 344.03809 179.4
[M]- 344.03919 179.4
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.