CID 466142

Chembl8542

Structural Information

Molecular Formula
C22H20N2O4S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)COCC4=CC=CC=C4
InChI
InChI=1S/C22H20N2O4S/c25-22-20-13-7-8-14-21(20)24(17-28-16-19-11-5-2-6-12-19)29(26,27)23(22)15-18-9-3-1-4-10-18/h1-14H,15-17H2
InChIKey
PEIZVNQARNJEQH-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-(phenylmethoxymethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

408.11438 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12166 195.6
[M+Na]+ 431.10360 204.2
[M-H]- 407.10710 203.1
[M+NH4]+ 426.14820 206.2
[M+K]+ 447.07754 197.7
[M+H-H2O]+ 391.11164 184.4
[M+HCOO]- 453.11258 209.0
[M+CH3COO]- 467.12823 204.6
[M+Na-2H]- 429.08905 199.2
[M]+ 408.11383 199.0
[M]- 408.11493 199.0
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.