CID 4998861

22123-17-7

Structural Information

Molecular Formula
C13H14N2O
SMILES
CC1=NN(C(=O)C1=C(C)C)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKey
ZSQBZSXNYJOIQD-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

214.11061 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.117886 147.8
[M+Na]+ 237.099828 157.0
[M-H]- 213.103334 152.4
[M+NH4]+ 232.144433 165.9
[M+K]+ 253.073768 153.3
[M+H-H2O]+ 197.107870 140.1
[M+HCOO]- 259.108811 168.9
[M+CH3COO]- 273.124461 188.5
[M+Na-2H]- 235.085276 149.5
[M]+ 214.11006142 147.5
[M]- 214.11115858 147.5
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