CID 484105

Chembl111274

Structural Information

Molecular Formula
C23H20N2O4S
SMILES
CC1=CC=C(C=C1)C(=O)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C23H20N2O4S/c1-17-11-13-19(14-12-17)22(26)16-24-21-10-6-5-9-20(21)23(27)25(30(24,28)29)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKey
IWGBUOOORQCIFK-UHFFFAOYSA-N
Compound name
3-benzyl-1-[2-(4-methylphenyl)-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

420.11438 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.121656 198.5
[M+Na]+ 443.103598 207.3
[M-H]- 419.107104 206.3
[M+NH4]+ 438.148203 208.7
[M+K]+ 459.077538 200.8
[M+H-H2O]+ 403.111640 187.7
[M+HCOO]- 465.112581 210.7
[M+CH3COO]- 479.128231 207.3
[M+Na-2H]- 441.089046 200.2
[M]+ 420.11383142 201.5
[M]- 420.11492858 201.5
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.