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

30
Patents

214.11061 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 147.8
[M+Na]+ 237.09983 157.0
[M-H]- 213.10333 152.4
[M+NH4]+ 232.14443 165.9
[M+K]+ 253.07377 153.3
[M+H-H2O]+ 197.10787 140.1
[M+HCOO]- 259.10881 168.9
[M+CH3COO]- 273.12446 188.5
[M+Na-2H]- 235.08528 149.5
[M]+ 214.11006 147.5
[M]- 214.11116 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