CID 484079

Chembl111725

Structural Information

Molecular Formula
C22H20N2O3S
SMILES
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C22H20N2O3S/c1-17-11-13-19(14-12-17)15-23-21-10-6-5-9-20(21)22(25)24(28(23,26)27)16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKey
PGRAGPPINAAJQL-UHFFFAOYSA-N
Compound name
3-benzyl-1-[(4-methylphenyl)methyl]-2,2-dioxo-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 192.6
[M+Na]+ 415.10870 202.4
[M-H]- 391.11220 200.5
[M+NH4]+ 410.15330 204.4
[M+K]+ 431.08264 195.3
[M+H-H2O]+ 375.11674 181.8
[M+HCOO]- 437.11768 205.8
[M+CH3COO]- 451.13333 202.2
[M+Na-2H]- 413.09415 195.3
[M]+ 392.11893 195.1
[M]- 392.12003 195.1
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.