CID 16639

Mofebutazone

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)
InChIKey
REOJLIXKJWXUGB-UHFFFAOYSA-N
Compound name
4-butyl-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

33
References

19036
Patents

232.12119 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 154.8
[M+Na]+ 255.11041 166.3
[M+NH4]+ 250.15501 161.4
[M+K]+ 271.08435 161.7
[M-H]- 231.11391 156.0
[M+Na-2H]- 253.09586 159.6
[M]+ 232.12064 156.4
[M]- 232.12174 156.4
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

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