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

literature stripe

Patent stripe

patents stripe