CID 67232

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

Structural Information

Molecular Formula
C12H14N2O
SMILES
CCC1=CC=CC=C1N2C(=O)CC(=N2)C
InChI
InChI=1S/C12H14N2O/c1-3-10-6-4-5-7-11(10)14-12(15)8-9(2)13-14/h4-7H,3,8H2,1-2H3
InChIKey
HKFAMUCGCCUZMC-UHFFFAOYSA-N
Compound name
2-(2-ethylphenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

41
Patents

202.11061 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.117886 144.2
[M+Na]+ 225.099828 153.7
[M-H]- 201.103334 148.8
[M+NH4]+ 220.144433 162.8
[M+K]+ 241.073768 150.3
[M+H-H2O]+ 185.107870 136.4
[M+HCOO]- 247.108811 166.4
[M+CH3COO]- 261.124461 186.2
[M+Na-2H]- 223.085276 147.6
[M]+ 202.11006142 144.8
[M]- 202.11115858 144.8
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