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 159.3
[M+Na]+ 287.05578 167.8
[M-H]- 263.05928 161.9
[M+NH4]+ 282.10038 175.2
[M+K]+ 303.02972 161.6
[M+H-H2O]+ 247.06382 152.0
[M+HCOO]- 309.06476 173.1
[M+CH3COO]- 323.08041 191.4
[M+Na-2H]- 285.04123 158.9
[M]+ 264.06601 158.2
[M]- 264.06711 158.2
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.