CID 464239

Parke-davis compound 6

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
C1=CC(=CC(=C1)Cl)CC2=CC(=O)NN2
InChI
InChI=1S/C10H9ClN2O/c11-8-3-1-2-7(4-8)5-9-6-10(14)13-12-9/h1-4,6H,5H2,(H2,12,13,14)
InChIKey
IEQSVLDUZRHYDD-UHFFFAOYSA-N
Compound name
5-[(3-chlorophenyl)methyl]-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

208.04034 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04762 142.0
[M+Na]+ 231.02956 152.2
[M-H]- 207.03306 143.7
[M+NH4]+ 226.07416 159.5
[M+K]+ 247.00350 145.5
[M+H-H2O]+ 191.03760 135.1
[M+HCOO]- 253.03854 158.5
[M+CH3COO]- 267.05419 154.5
[M+Na-2H]- 229.01501 146.6
[M]+ 208.03979 141.1
[M]- 208.04089 141.1
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.