CID 4150135

1-(3-chlorophenyl)-3-methacrylamido-2-pyrazolin-5-one

Structural Information

Molecular Formula
C13H12ClN3O2
SMILES
CC(=C)C(=O)NC1=NN(C(=O)C1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H12ClN3O2/c1-8(2)13(19)15-11-7-12(18)17(16-11)10-5-3-4-9(14)6-10/h3-6H,1,7H2,2H3,(H,15,16,19)
InChIKey
SHXCBZAXTHBNBA-UHFFFAOYSA-N
Compound name
N-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

277.0618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06908 161.7
[M+Na]+ 300.05102 170.5
[M-H]- 276.05452 166.2
[M+NH4]+ 295.09562 177.5
[M+K]+ 316.02496 165.5
[M+H-H2O]+ 260.05906 154.0
[M+HCOO]- 322.06000 178.5
[M+CH3COO]- 336.07565 198.7
[M+Na-2H]- 298.03647 162.2
[M]+ 277.06125 162.6
[M]- 277.06235 162.6
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