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

literature stripe

Patent stripe

patents stripe