CID 25052183

Xanthine oxidase-in-1

Structural Information

Molecular Formula
C16H8F2N2O3
SMILES
C1=CC(=C(C=C1N2C=C(C3=CC(=C(C=C32)F)F)C#N)O)C(=O)O
InChI
InChI=1S/C16H8F2N2O3/c17-12-4-11-8(6-19)7-20(14(11)5-13(12)18)9-1-2-10(16(22)23)15(21)3-9/h1-5,7,21H,(H,22,23)
InChIKey
XOTXQKAIMHHNNN-UHFFFAOYSA-N
Compound name
4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

314.0503 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05758 170.3
[M+Na]+ 337.03952 184.1
[M-H]- 313.04302 171.6
[M+NH4]+ 332.08412 183.6
[M+K]+ 353.01346 176.1
[M+H-H2O]+ 297.04756 155.2
[M+HCOO]- 359.04850 185.6
[M+CH3COO]- 373.06415 213.0
[M+Na-2H]- 335.02497 170.4
[M]+ 314.04975 165.4
[M]- 314.05085 165.4
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