CID 11956739

2-hydroxyfebuxostat

Structural Information

Molecular Formula
C16H16N2O4S
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)(C)O)C#N)C(=O)O
InChI
InChI=1S/C16H16N2O4S/c1-9-13(15(19)20)23-14(18-9)10-4-5-12(11(6-10)7-17)22-8-16(2,3)21/h4-6,21H,8H2,1-3H3,(H,19,20)
InChIKey
FFDDWBJYRJGZQH-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

332.08307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09035 184.3
[M+Na]+ 355.07229 194.3
[M-H]- 331.07579 187.4
[M+NH4]+ 350.11689 196.6
[M+K]+ 371.04623 190.1
[M+H-H2O]+ 315.08033 171.2
[M+HCOO]- 377.08127 194.7
[M+CH3COO]- 391.09692 213.7
[M+Na-2H]- 353.05774 182.1
[M]+ 332.08252 183.5
[M]- 332.08362 183.5
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

patents stripe