CID 484100

Chembl111100

Structural Information

Molecular Formula
C22H20N2O3S
SMILES
C1=CC=C(C=C1)CCN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C22H20N2O3S/c25-22-20-13-7-8-14-21(20)23(16-15-18-9-3-1-4-10-18)28(26,27)24(22)17-19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKey
QYVHSWGIIUZZPR-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-(2-phenylethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.11948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12676 192.5
[M+Na]+ 415.10870 201.5
[M-H]- 391.11220 200.1
[M+NH4]+ 410.15330 204.0
[M+K]+ 431.08264 194.3
[M+H-H2O]+ 375.11674 181.5
[M+HCOO]- 437.11768 205.8
[M+CH3COO]- 451.13333 201.8
[M+Na-2H]- 413.09415 195.9
[M]+ 392.11893 194.6
[M]- 392.12003 194.6
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.