CID 484104

Chembl108817

Structural Information

Molecular Formula
C23H20N2O5S
SMILES
COC1=CC=C(C=C1)C(=O)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C23H20N2O5S/c1-30-19-13-11-18(12-14-19)22(26)16-24-21-10-6-5-9-20(21)23(27)25(31(24,28)29)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKey
LDULEPBGXYGGLL-UHFFFAOYSA-N
Compound name
3-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.10928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11656 201.4
[M+Na]+ 459.09850 209.8
[M-H]- 435.10200 209.1
[M+NH4]+ 454.14310 210.8
[M+K]+ 475.07244 204.1
[M+H-H2O]+ 419.10654 190.4
[M+HCOO]- 481.10748 213.7
[M+CH3COO]- 495.12313 210.0
[M+Na-2H]- 457.08395 203.4
[M]+ 436.10873 205.8
[M]- 436.10983 205.8
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.