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

2
Annotation Hits: 7
References: 49
Patents: 336.9772 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe