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]+ 421.12166 198.5
[M+Na]+ 443.10360 207.3
[M-H]- 419.10710 206.3
[M+NH4]+ 438.14820 208.7
[M+K]+ 459.07754 200.8
[M+H-H2O]+ 403.11164 187.7
[M+HCOO]- 465.11258 210.7
[M+CH3COO]- 479.12823 207.3
[M+Na-2H]- 441.08905 200.2
[M]+ 420.11383 201.5
[M]- 420.11493 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.