CID 480976

Chembl104227

Structural Information

Molecular Formula
C21H17ClN2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H17ClN2O3S/c22-18-10-6-9-17(13-18)15-23-20-12-5-4-11-19(20)21(25)24(28(23,26)27)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKey
OUDNGKMCJMLYJV-UHFFFAOYSA-N
Compound name
3-benzyl-1-[(3-chlorophenyl)methyl]-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

412.06485 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07213 193.2
[M+Na]+ 435.05407 204.1
[M-H]- 411.05757 201.2
[M+NH4]+ 430.09867 205.1
[M+K]+ 451.02801 196.1
[M+H-H2O]+ 395.06211 183.2
[M+HCOO]- 457.06305 202.3
[M+CH3COO]- 471.07870 202.9
[M+Na-2H]- 433.03952 196.1
[M]+ 412.06430 197.7
[M]- 412.06540 197.7
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.