CID 53465279

Lesinurad

Structural Information

Molecular Formula
C17H14BrN3O2S
SMILES
C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O
InChI
InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
InChIKey
FGQFOYHRJSUHMR-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

96
References

1288
Patents

402.99902 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.00630 170.5
[M+Na]+ 425.98824 177.4
[M+NH4]+ 421.03284 175.3
[M+K]+ 441.96218 177.6
[M-H]- 401.99174 178.5
[M+Na-2H]- 423.97369 177.2
[M]+ 402.99847 174.1
[M]- 402.99957 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe