CID 847413

4,4-dichloro-3-methyl-1-phenyl-3-pyrazolin-5-one

Structural Information

Molecular Formula
C10H8Cl2N2O
SMILES
CC1=NN(C(=O)C1(Cl)Cl)C2=CC=CC=C2
InChI
InChI=1S/C10H8Cl2N2O/c1-7-10(11,12)9(15)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
UJFNZIVFAMOQEI-UHFFFAOYSA-N
Compound name
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.00137 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00865 146.4
[M+Na]+ 264.99059 158.5
[M-H]- 240.99409 150.5
[M+NH4]+ 260.03519 166.5
[M+K]+ 280.96453 152.8
[M+H-H2O]+ 224.99863 140.1
[M+HCOO]- 286.99957 159.3
[M+CH3COO]- 301.01522 159.7
[M+Na-2H]- 262.97604 150.6
[M]+ 242.00082 149.3
[M]- 242.00192 149.3
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

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