CID 16728184

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

Structural Information

Molecular Formula
C20H14BrClFN5O3S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2F)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl
InChI
InChI=1S/C20H14BrClFN5O3S2/c21-19-26-27-20(28(19)17-8-6-15(23)12-3-1-2-4-13(12)17)32-10-18(29)25-16-7-5-11(9-14(16)22)33(24,30)31/h1-9H,10H2,(H,25,29)(H2,24,30,31)
InChIKey
DJFIHYAZNRYFRS-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(4-fluoronaphthalen-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

568.9394 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.94668 198.2
[M+Na]+ 591.92862 212.8
[M-H]- 567.93212 207.1
[M+NH4]+ 586.97322 207.1
[M+K]+ 607.90256 196.7
[M+H-H2O]+ 551.93666 196.9
[M+HCOO]- 613.93760 203.2
[M+CH3COO]- 627.95325 208.7
[M+Na-2H]- 589.91407 202.8
[M]+ 568.93885 222.7
[M]- 568.93995 222.7
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.