CID 54767229

Verinurad

Structural Information

Molecular Formula
C20H16N2O2S
SMILES
CC(C)(C(=O)O)SC1=C(C=NC=C1)C2=CC=C(C3=CC=CC=C32)C#N
InChI
InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
InChIKey
YYBOLPLTQDKXPM-UHFFFAOYSA-N
Compound name
2-[3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

430
Patents

348.09326 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10054 192.8
[M+Na]+ 371.08248 203.1
[M-H]- 347.08598 196.5
[M+NH4]+ 366.12708 203.9
[M+K]+ 387.05642 195.3
[M+H-H2O]+ 331.09052 178.5
[M+HCOO]- 393.09146 201.9
[M+CH3COO]- 407.10711 219.6
[M+Na-2H]- 369.06793 194.3
[M]+ 348.09271 189.9
[M]- 348.09381 189.9
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