CID 16728217

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

Structural Information

Molecular Formula
C22H19Br2N5O3S2
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Br
InChI
InChI=1S/C22H19Br2N5O3S2/c1-2-13-7-10-19(16-6-4-3-5-15(13)16)29-21(24)27-28-22(29)33-12-20(30)26-18-9-8-14(11-17(18)23)34(25,31)32/h3-11H,2,12H2,1H3,(H,26,30)(H2,25,31,32)
InChIKey
NFIZIMIDXFUOLO-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.9296 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.93688 179.5
[M+Na]+ 645.91882 190.5
[M-H]- 621.92232 188.7
[M+NH4]+ 640.96342 187.8
[M+K]+ 661.89276 173.1
[M+H-H2O]+ 605.92686 186.6
[M+HCOO]- 667.92780 186.1
[M+CH3COO]- 681.94345 189.9
[M+Na-2H]- 643.90427 185.2
[M]+ 622.92905 217.1
[M]- 622.93015 217.1
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.