CID 484078

Chembl108075

Structural Information

Molecular Formula
C23H22N2O5S
SMILES
COC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=C(C=C4)OC
InChI
InChI=1S/C23H22N2O5S/c1-29-19-11-7-17(8-12-19)15-24-22-6-4-3-5-21(22)23(26)25(31(24,27)28)16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3
InChIKey
KRFHZRFHRLTENZ-UHFFFAOYSA-N
Compound name
1,3-bis[(4-methoxyphenyl)methyl]-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 202.8
[M+Na]+ 461.11416 212.1
[M-H]- 437.11766 210.8
[M+NH4]+ 456.15876 212.6
[M+K]+ 477.08810 206.5
[M+H-H2O]+ 421.12220 191.6
[M+HCOO]- 483.12314 215.9
[M+CH3COO]- 497.13879 211.8
[M+Na-2H]- 459.09961 205.0
[M]+ 438.12439 208.8
[M]- 438.12549 208.8
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.