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]+ 413.04718 202.5
[M+Na]+ 435.02912 211.0
[M-H]- 411.03262 205.2
[M+NH4]+ 430.07372 211.3
[M+K]+ 451.00306 207.6
[M+H-H2O]+ 395.03716 189.5
[M+HCOO]- 457.03810 207.5
[M+CH3COO]- 471.05375 222.8
[M+Na-2H]- 433.01457 199.3
[M]+ 412.03935 204.3
[M]- 412.04045 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.