CID 484083

Chembl109835

Structural Information

Molecular Formula
C22H17N3O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H17N3O3S/c23-14-17-10-12-19(13-11-17)15-24-21-9-5-4-8-20(21)22(26)25(29(24,27)28)16-18-6-2-1-3-7-18/h1-13H,15-16H2
InChIKey
VXILSZMOXKJFRU-UHFFFAOYSA-N
Compound name
4-[(3-benzyl-2,2,4-trioxo-2lambda6,1,3-benzothiadiazin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.09906 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10634 201.8
[M+Na]+ 426.08828 214.2
[M-H]- 402.09178 207.6
[M+NH4]+ 421.13288 211.6
[M+K]+ 442.06222 203.9
[M+H-H2O]+ 386.09632 185.0
[M+HCOO]- 448.09726 211.7
[M+CH3COO]- 462.11291 209.3
[M+Na-2H]- 424.07373 203.5
[M]+ 403.09851 198.5
[M]- 403.09961 198.5
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.