CID 484089

Chembl325816

Structural Information

Molecular Formula
C27H22N2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=CC=C4C5=CC=CC=C5
InChI
InChI=1S/C27H22N2O3S/c30-27-25-17-9-10-18-26(25)28(33(31,32)29(27)19-21-11-3-1-4-12-21)20-23-15-7-8-16-24(23)22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKey
NYXVFBJWVZJLCB-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-[(2-phenylphenyl)methyl]-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.1351 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14238 211.1
[M+Na]+ 477.12432 219.8
[M-H]- 453.12782 221.3
[M+NH4]+ 472.16892 219.3
[M+K]+ 493.09826 211.4
[M+H-H2O]+ 437.13236 198.0
[M+HCOO]- 499.13330 223.7
[M+CH3COO]- 513.14895 219.0
[M+Na-2H]- 475.10977 213.4
[M]+ 454.13455 212.1
[M]- 454.13565 212.1
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.