CID 16728275

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

Structural Information

Molecular Formula
C22H19BrClN5O3S2
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)Cl
InChI
InChI=1S/C22H19BrClN5O3S2/c1-12-7-8-14-5-3-4-6-16(14)19(12)29-21(23)27-28-22(29)33-13(2)20(30)26-18-10-9-15(11-17(18)24)34(25,31)32/h3-11,13H,1-2H3,(H,26,30)(H2,25,31,32)
InChIKey
KNIPZTKVPUJLBG-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(2-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.9801 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.98738 202.7
[M+Na]+ 601.96932 215.8
[M-H]- 577.97282 212.6
[M+NH4]+ 597.01392 211.1
[M+K]+ 617.94326 200.5
[M+H-H2O]+ 561.97736 202.1
[M+HCOO]- 623.97830 206.9
[M+CH3COO]- 637.99395 212.8
[M+Na-2H]- 599.95477 206.4
[M]+ 578.97955 228.1
[M]- 578.98065 228.1
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.