CID 83055

13024-90-3

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
InChIKey
WHIXQFSPEDIMGL-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

227
Patents

208.04034 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04762 142.1
[M+Na]+ 231.02956 157.0
[M+NH4]+ 226.07416 150.8
[M+K]+ 247.00350 151.3
[M-H]- 207.03306 144.9
[M+Na-2H]- 229.01501 150.0
[M]+ 208.03979 145.3
[M]- 208.04089 145.3
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

patents stripe