CID 16728228

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

Structural Information

Molecular Formula
C23H21BrClN5O3S2
SMILES
CCCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl
InChI
InChI=1S/C23H21BrClN5O3S2/c1-2-5-14-8-11-20(17-7-4-3-6-16(14)17)30-22(24)28-29-23(30)34-13-21(31)27-19-10-9-15(12-18(19)25)35(26,32)33/h3-4,6-12H,2,5,13H2,1H3,(H,27,31)(H2,26,32,33)
InChIKey
UVCKCPHLCUACLB-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(4-propylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.9958 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.00308 207.2
[M+Na]+ 615.98502 220.4
[M-H]- 591.98852 216.9
[M+NH4]+ 611.02962 215.2
[M+K]+ 631.95896 204.3
[M+H-H2O]+ 575.99306 206.2
[M+HCOO]- 637.99400 212.2
[M+CH3COO]- 652.00965 217.1
[M+Na-2H]- 613.97047 211.2
[M]+ 592.99525 233.3
[M]- 592.99635 233.3
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.