CID 86294127

Ruzinurad

Structural Information

Molecular Formula
C14H12BrNO2S
SMILES
C1CC(C1)(C(=O)O)SC2=C3C=C(C=CC3=NC=C2)Br
InChI
InChI=1S/C14H12BrNO2S/c15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)
InChIKey
QGBWIYLNOBYNDL-UHFFFAOYSA-N
Compound name
1-(6-bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

52
Patents

336.9772 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.98448 149.0
[M+Na]+ 359.96642 158.7
[M-H]- 335.96992 156.0
[M+NH4]+ 355.01102 161.8
[M+K]+ 375.94036 149.9
[M+H-H2O]+ 319.97446 144.2
[M+HCOO]- 381.97540 160.4
[M+CH3COO]- 395.99105 203.6
[M+Na-2H]- 357.95187 155.4
[M]+ 336.97665 176.5
[M]- 336.97775 176.5
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.