CID 484101

Chembl322065

Structural Information

Molecular Formula
C23H22N2O4S
SMILES
COC1=CC=C(C=C1)CCN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C23H22N2O4S/c1-29-20-13-11-18(12-14-20)15-16-24-22-10-6-5-9-21(22)23(26)25(30(24,27)28)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
InChIKey
SFCMDWATPKCGRS-UHFFFAOYSA-N
Compound name
3-benzyl-1-[2-(4-methoxyphenyl)ethyl]-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.13004 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.13732 199.9
[M+Na]+ 445.11926 208.8
[M-H]- 421.12276 207.5
[M+NH4]+ 440.16386 210.2
[M+K]+ 461.09320 202.2
[M+H-H2O]+ 405.12730 188.6
[M+HCOO]- 467.12824 212.9
[M+CH3COO]- 481.14389 208.7
[M+Na-2H]- 443.10471 202.4
[M]+ 422.12949 204.0
[M]- 422.13059 204.0
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.