CID 3714577

2-(3,4-dimethylphenyl)-2,4-dihydro-5-methyl-3h-pyrazol-3-one

Structural Information

Molecular Formula
C12H14N2O
SMILES
CC1=NN(C(=O)C1)C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-6H,7H2,1-3H3
InChIKey
GJBBAPXESBCGRU-UHFFFAOYSA-N
Compound name
2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

202.11061 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.117886 143.7
[M+Na]+ 225.099828 154.2
[M-H]- 201.103334 148.8
[M+NH4]+ 220.144433 162.8
[M+K]+ 241.073768 150.9
[M+H-H2O]+ 185.107870 136.3
[M+HCOO]- 247.108811 166.0
[M+CH3COO]- 261.124461 187.4
[M+Na-2H]- 223.085276 146.5
[M]+ 202.11006142 144.9
[M]- 202.11115858 144.9
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