CID 16728224

2-[[5-bromo-4-(4,7-dimethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-bromo-4-sulfamoyl-phenyl)acetamide

Structural Information

Molecular Formula
C22H19Br2N5O3S2
SMILES
CC1=CC2=C(C=CC(=C2C=C1)C)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Br
InChI
InChI=1S/C22H19Br2N5O3S2/c1-12-3-6-15-13(2)4-8-19(16(15)9-12)29-21(24)27-28-22(29)33-11-20(30)26-18-7-5-14(10-17(18)23)34(25,31)32/h3-10H,11H2,1-2H3,(H,26,30)(H2,25,31,32)
InChIKey
FFMIMSPACVGPPL-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(4,7-dimethylnaphthalen-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.93688 180.1
[M+Na]+ 645.91882 191.6
[M-H]- 621.92232 189.5
[M+NH4]+ 640.96342 188.6
[M+K]+ 661.89276 174.2
[M+H-H2O]+ 605.92686 187.2
[M+HCOO]- 667.92780 186.5
[M+CH3COO]- 681.94345 190.6
[M+Na-2H]- 643.90427 185.3
[M]+ 622.92905 218.0
[M]- 622.93015 218.0
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.