CID 169502237

Febuxostat metabolite m1-sulfate

Structural Information

Molecular Formula
C16H16N2O7S2
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)COS(=O)(=O)O)C#N)C(=O)O
InChI
InChI=1S/C16H16N2O7S2/c1-9(8-25-27(21,22)23)7-24-13-4-3-11(5-12(13)6-17)15-18-10(2)14(26-15)16(19)20/h3-5,9H,7-8H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKey
YERZJQAZBUUSKP-UHFFFAOYSA-N
Compound name
2-[3-cyano-4-(2-methyl-3-sulfooxypropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

412.0399 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.047176 202.5
[M+Na]+ 435.029118 211.0
[M-H]- 411.032624 205.2
[M+NH4]+ 430.073723 211.3
[M+K]+ 451.003058 207.6
[M+H-H2O]+ 395.037160 189.5
[M+HCOO]- 457.038101 207.5
[M+CH3COO]- 471.053751 222.8
[M+Na-2H]- 433.014566 199.3
[M]+ 412.03935142 204.3
[M]- 412.04044858 204.3
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

No patent data available for this compound.