CID 16728183

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

Structural Information

Molecular Formula
C23H20BrN5O3S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CSC2=NN=C(N2C3=CC=C4CCC5=C4C3=CC=C5)Br
InChI
InChI=1S/C23H20BrN5O3S2/c1-13-11-16(34(25,31)32)8-9-18(13)26-20(30)12-33-23-28-27-22(24)29(23)19-10-7-15-6-5-14-3-2-4-17(19)21(14)15/h2-4,7-11H,5-6,12H2,1H3,(H,26,30)(H2,25,31,32)
InChIKey
TZRRQIAHVUMIBZ-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(1,2-dihydroacenaphthylen-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.0191 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.02638 205.5
[M+Na]+ 580.00832 218.4
[M-H]- 556.01182 215.7
[M+NH4]+ 575.05292 216.9
[M+K]+ 595.98226 205.2
[M+H-H2O]+ 540.01636 206.1
[M+HCOO]- 602.01730 214.4
[M+CH3COO]- 616.03295 216.0
[M+Na-2H]- 577.99377 209.5
[M]+ 557.01855 230.5
[M]- 557.01965 230.5
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.