CID 16728182

2-[[5-bromo-4-(1,2-dihydroacenaphthylen-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-chloro-4-sulfamoyl-phenyl)acetamide

Structural Information

Molecular Formula
C22H17BrClN5O3S2
SMILES
C1CC2=CC=C(C3=CC=CC1=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl
InChI
InChI=1S/C22H17BrClN5O3S2/c23-21-27-28-22(29(21)18-9-6-13-5-4-12-2-1-3-15(18)20(12)13)33-11-19(30)26-17-8-7-14(10-16(17)24)34(25,31)32/h1-3,6-10H,4-5,11H2,(H,26,30)(H2,25,31,32)
InChIKey
DKGPDUOPDSKWHH-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(1,2-dihydroacenaphthylen-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.9645 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.97178 206.7
[M+Na]+ 599.95372 220.8
[M-H]- 575.95722 217.3
[M+NH4]+ 594.99832 218.4
[M+K]+ 615.92766 207.1
[M+H-H2O]+ 559.96176 208.0
[M+HCOO]- 621.96270 211.8
[M+CH3COO]- 635.97835 217.4
[M+Na-2H]- 597.93917 211.0
[M]+ 576.96395 233.5
[M]- 576.96505 233.5
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.