CID 484091

Chembl321472

Structural Information

Molecular Formula
C33H26N2O3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=CC=CC=C4C(=NS3(=O)=O)OCC5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C33H26N2O3S/c36-39(37)34-33(38-24-26-17-21-30(22-18-26)28-11-5-2-6-12-28)31-13-7-8-14-32(31)35(39)23-25-15-19-29(20-16-25)27-9-3-1-4-10-27/h1-22H,23-24H2
InChIKey
NSFXZNNDEQXMMY-UHFFFAOYSA-N
Compound name
4-[(4-phenylphenyl)methoxy]-1-[(4-phenylphenyl)methyl]-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.16644 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17372 232.9
[M+Na]+ 553.15566 240.7
[M-H]- 529.15916 245.3
[M+NH4]+ 548.20026 237.2
[M+K]+ 569.12960 231.5
[M+H-H2O]+ 513.16370 217.3
[M+HCOO]- 575.16464 245.4
[M+CH3COO]- 589.18029 239.0
[M+Na-2H]- 551.14111 235.2
[M]+ 530.16589 234.2
[M]- 530.16699 234.2
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.