CID 6445246

Brn 0802858

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
C/C(=C/CC1C(=O)NN(C1=O)C2=CC=CC=C2)/Cl
InChI
InChI=1S/C13H13ClN2O2/c1-9(14)7-8-11-12(17)15-16(13(11)18)10-5-3-2-4-6-10/h2-7,11H,8H2,1H3,(H,15,17)/b9-7-
InChIKey
ODTZKVRNRKXAON-CLFYSBASSA-N
Compound name
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

264.06656 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 158.9
[M+Na]+ 287.05578 170.9
[M+NH4]+ 282.10038 165.4
[M+K]+ 303.02972 166.3
[M-H]- 263.05928 159.7
[M+Na-2H]- 285.04123 163.5
[M]+ 264.06601 160.8
[M]- 264.06711 160.8
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.