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

1050
References

6581
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 177.7
[M+Na]+ 339.07739 188.1
[M-H]- 315.08089 181.9
[M+NH4]+ 334.12199 191.3
[M+K]+ 355.05133 183.6
[M+H-H2O]+ 299.08543 164.1
[M+HCOO]- 361.08637 189.8
[M+CH3COO]- 375.10202 214.3
[M+Na-2H]- 337.06284 174.1
[M]+ 316.08762 177.4
[M]- 316.08872 177.4
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.