CID 480971

Chembl106392

Structural Information

Molecular Formula
C21H18N2O3S
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C21H18N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKey
KRQNTDZWUJMTOY-UHFFFAOYSA-N
Compound name
1,3-dibenzyl-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

378.10382 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11110 188.4
[M+Na]+ 401.09304 197.8
[M-H]- 377.09654 196.1
[M+NH4]+ 396.13764 200.4
[M+K]+ 417.06698 190.8
[M+H-H2O]+ 361.10108 177.6
[M+HCOO]- 423.10202 202.0
[M+CH3COO]- 437.11767 198.1
[M+Na-2H]- 399.07849 192.3
[M]+ 378.10327 190.2
[M]- 378.10437 190.2
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.