CID 11956740

Febuxostat (67m-4)

Structural Information

Molecular Formula
C16H14N2O5S
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C(=O)O)C#N)C(=O)O
InChI
InChI=1S/C16H14N2O5S/c1-8(15(19)20)7-23-12-4-3-10(5-11(12)6-17)14-18-9(2)13(24-14)16(21)22/h3-5,8H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
LCBACLAPKJRMIF-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxypropoxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

346.06235 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06963 184.5
[M+Na]+ 369.05157 193.7
[M-H]- 345.05507 187.4
[M+NH4]+ 364.09617 195.8
[M+K]+ 385.02551 189.9
[M+H-H2O]+ 329.05961 171.0
[M+HCOO]- 391.06055 194.7
[M+CH3COO]- 405.07620 216.3
[M+Na-2H]- 367.03702 179.8
[M]+ 346.06180 183.7
[M]- 346.06290 183.7
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