CID 49768102

Schembl4604206

Structural Information

Molecular Formula
C22H17BrClN3O4S
SMILES
CC1=C(C=CC(=C1)C#N)OC2=C(C=C(C=C2)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl)Br
InChI
InChI=1S/C22H17BrClN3O4S/c1-13-8-15(12-25)3-6-20(13)31-21-7-2-14(9-17(21)23)10-22(28)27-19-5-4-16(11-18(19)24)32(26,29)30/h2-9,11H,10H2,1H3,(H,27,28)(H2,26,29,30)
InChIKey
HBIIVVJLMLVKMW-UHFFFAOYSA-N
Compound name
2-[3-bromo-4-(4-cyano-2-methylphenoxy)phenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

532.98114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.98842 216.3
[M+Na]+ 555.97036 229.3
[M-H]- 531.97386 224.9
[M+NH4]+ 551.01496 225.1
[M+K]+ 571.94430 214.0
[M+H-H2O]+ 515.97840 207.1
[M+HCOO]- 577.97934 226.3
[M+CH3COO]- 591.99499 245.7
[M+Na-2H]- 553.95581 216.2
[M]+ 532.98059 232.2
[M]- 532.98169 232.2
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.