CID 134018

Febuxostat

Structural Information

Molecular Formula
C16H16N2O3S
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
InChIKey
BQSJTQLCZDPROO-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1025
References

6378
Patents

316.08817 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09545 165.8
[M+Na]+ 339.07739 176.6
[M+NH4]+ 334.12199 169.0
[M+K]+ 355.05133 168.6
[M-H]- 315.08089 160.2
[M+Na-2H]- 337.06284 168.0
[M]+ 316.08762 165.2
[M]- 316.08872 165.2
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