CID 480970

Chembl105285

Structural Information

Molecular Formula
C23H22N2O5S
SMILES
C1=CC=C(C=C1)COCN2C3=CC=CC=C3C(=O)N(S2(=O)=O)COCC4=CC=CC=C4
InChI
InChI=1S/C23H22N2O5S/c26-23-21-13-7-8-14-22(21)24(17-29-15-19-9-3-1-4-10-19)31(27,28)25(23)18-30-16-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKey
SAWPXBQLDGPJLO-UHFFFAOYSA-N
Compound name
2,2-dioxo-1,3-bis(phenylmethoxymethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

438.12494 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13222 202.4
[M+Na]+ 461.11416 210.1
[M-H]- 437.11766 209.6
[M+NH4]+ 456.15876 211.6
[M+K]+ 477.08810 204.3
[M+H-H2O]+ 421.12220 190.8
[M+HCOO]- 483.12314 215.6
[M+CH3COO]- 497.13879 210.7
[M+Na-2H]- 459.09961 205.9
[M]+ 438.12439 207.5
[M]- 438.12549 207.5
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.