CID 16728276

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

Structural Information

Molecular Formula
C23H22BrN5O3S2
SMILES
CC1=C(C2=CC=CC=C2C=C1)N3C(=NN=C3Br)SC(C)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)C
InChI
InChI=1S/C23H22BrN5O3S2/c1-13-8-9-16-6-4-5-7-18(16)20(13)29-22(24)27-28-23(29)33-15(3)21(30)26-19-11-10-17(12-14(19)2)34(25,31)32/h4-12,15H,1-3H3,(H,26,30)(H2,25,31,32)
InChIKey
KUHPTFDDWCJPHP-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(2-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.0347 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.04198 203.1
[M+Na]+ 582.02392 215.1
[M-H]- 558.02742 212.6
[M+NH4]+ 577.06852 211.2
[M+K]+ 597.99786 200.4
[M+H-H2O]+ 542.03196 201.6
[M+HCOO]- 604.03290 211.2
[M+CH3COO]- 618.04855 213.0
[M+Na-2H]- 580.00937 206.4
[M]+ 559.03415 226.7
[M]- 559.03525 226.7
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.