CID 3043584

55752-42-6

Structural Information

Molecular Formula
C16H16ClN3O2
SMILES
CCCCC1C(=O)NN(C1=O)C2=C3C=CC(=CC3=NC=C2)Cl
InChI
InChI=1S/C16H16ClN3O2/c1-2-3-4-12-15(21)19-20(16(12)22)14-7-8-18-13-9-10(17)5-6-11(13)14/h5-9,12H,2-4H2,1H3,(H,19,21)
InChIKey
DHJLHGHGWVMWJU-UHFFFAOYSA-N
Compound name
4-butyl-1-(7-chloroquinolin-4-yl)pyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.0931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10038 174.5
[M+Na]+ 340.08232 184.7
[M-H]- 316.08582 176.9
[M+NH4]+ 335.12692 188.2
[M+K]+ 356.05626 177.2
[M+H-H2O]+ 300.09036 165.8
[M+HCOO]- 362.09130 186.3
[M+CH3COO]- 376.10695 184.7
[M+Na-2H]- 338.06777 174.9
[M]+ 317.09255 176.0
[M]- 317.09365 176.0
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