CID 484096

Chembl321168

Structural Information

Molecular Formula
C25H20N2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H20N2O3S/c28-25-23-15-6-7-16-24(23)26(18-21-13-8-12-20-11-4-5-14-22(20)21)31(29,30)27(25)17-19-9-2-1-3-10-19/h1-16H,17-18H2
InChIKey
UVRYQLKYVVZXLM-UHFFFAOYSA-N
Compound name
3-benzyl-1-(naphthalen-1-ylmethyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.11948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12676 202.6
[M+Na]+ 451.10870 212.1
[M-H]- 427.11220 210.8
[M+NH4]+ 446.15330 213.3
[M+K]+ 467.08264 204.1
[M+H-H2O]+ 411.11674 190.4
[M+HCOO]- 473.11768 214.3
[M+CH3COO]- 487.13333 211.0
[M+Na-2H]- 449.09415 206.8
[M]+ 428.11893 204.5
[M]- 428.12003 204.5
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.