CID 6445247

Brn 0824783

Structural Information

Molecular Formula
C17H21ClN2O2
SMILES
CCCCC1(C(=O)NN(C1=O)C2=CC=CC=C2)C/C=C(/C)\Cl
InChI
InChI=1S/C17H21ClN2O2/c1-3-4-11-17(12-10-13(2)18)15(21)19-20(16(17)22)14-8-6-5-7-9-14/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)/b13-10-
InChIKey
RNNDFZXMSIXLTB-RAXLEYEMSA-N
Compound name
4-butyl-4-[(Z)-3-chlorobut-2-enyl]-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.12915 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13643 175.0
[M+Na]+ 343.11837 182.7
[M-H]- 319.12187 177.3
[M+NH4]+ 338.16297 190.7
[M+K]+ 359.09231 175.8
[M+H-H2O]+ 303.12641 167.8
[M+HCOO]- 365.12735 187.6
[M+CH3COO]- 379.14300 202.8
[M+Na-2H]- 341.10382 174.0
[M]+ 320.12860 175.7
[M]- 320.12970 175.7
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.