CID 484087

Chembl113413

Structural Information

Molecular Formula
C33H26N2O3S
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2CN3C4=CC=CC=C4C(=O)N(S3(=O)=O)CC5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C33H26N2O3S/c36-33-31-21-11-12-22-32(31)34(23-27-17-7-9-19-29(27)25-13-3-1-4-14-25)39(37,38)35(33)24-28-18-8-10-20-30(28)26-15-5-2-6-16-26/h1-22H,23-24H2
InChIKey
YCNZONAJYQBBPR-UHFFFAOYSA-N
Compound name
2,2-dioxo-1,3-bis[(2-phenylphenyl)methyl]-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.16644 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17372 233.1
[M+Na]+ 553.15566 240.8
[M-H]- 529.15916 245.5
[M+NH4]+ 548.20026 237.4
[M+K]+ 569.12960 231.4
[M+H-H2O]+ 513.16370 217.5
[M+HCOO]- 575.16464 244.3
[M+CH3COO]- 589.18029 239.0
[M+Na-2H]- 551.14111 233.8
[M]+ 530.16589 233.0
[M]- 530.16699 233.0
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.