CID 2801550

1-(4-chlorophenyl)pyrazolidin-3-one

Structural Information

Molecular Formula
C9H9ClN2O
SMILES
C1CN(NC1=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H9ClN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-4H,5-6H2,(H,11,13)
InChIKey
QEWLOWAUHUOAEK-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)pyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

360
Patents

196.04034 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04762 140.3
[M+Na]+ 219.02956 149.3
[M-H]- 195.03306 142.8
[M+NH4]+ 214.07416 158.8
[M+K]+ 235.00350 144.2
[M+H-H2O]+ 179.03760 133.2
[M+HCOO]- 241.03854 155.7
[M+CH3COO]- 255.05419 152.7
[M+Na-2H]- 217.01501 143.8
[M]+ 196.03979 137.9
[M]- 196.04089 137.9
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