CID 49768088

Schembl4602886

Structural Information

Molecular Formula
C21H15BrClN3O4S
SMILES
C1=CC(=CC=C1NC(=O)CC2=CC(=C(C=C2)OC3=CC(=CC(=C3)C#N)Cl)Br)S(=O)(=O)N
InChI
InChI=1S/C21H15BrClN3O4S/c22-19-9-13(1-6-20(19)30-17-8-14(12-24)7-15(23)11-17)10-21(27)26-16-2-4-18(5-3-16)31(25,28)29/h1-9,11H,10H2,(H,26,27)(H2,25,28,29)
InChIKey
SFARBZSEYMZEFD-UHFFFAOYSA-N
Compound name
2-[3-bromo-4-(3-chloro-5-cyanophenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

518.9655 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.97278 212.5
[M+Na]+ 541.95472 225.3
[M-H]- 517.95822 220.9
[M+NH4]+ 536.99932 221.6
[M+K]+ 557.92866 210.0
[M+H-H2O]+ 501.96276 203.4
[M+HCOO]- 563.96370 222.9
[M+CH3COO]- 577.97935 242.2
[M+Na-2H]- 539.94017 213.4
[M]+ 518.96495 227.8
[M]- 518.96605 227.8
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

patents stripe