CID 720825

53316-56-6

Structural Information

Molecular Formula
C18H16N2O
SMILES
CC1=CC=C(C=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C18H16N2O/c1-13-8-10-15(11-9-13)12-17-14(2)19-20(18(17)21)16-6-4-3-5-7-16/h3-12H,1-2H3/b17-12+
InChIKey
XBBJQEYIOGWMNL-SFQUDFHCSA-N
Compound name
(4E)-5-methyl-4-[(4-methylphenyl)methylidene]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

276.12625 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 165.0
[M+Na]+ 299.11547 174.5
[M-H]- 275.11897 172.8
[M+NH4]+ 294.16007 180.4
[M+K]+ 315.08941 168.3
[M+H-H2O]+ 259.12351 155.6
[M+HCOO]- 321.12445 186.7
[M+CH3COO]- 335.14010 177.2
[M+Na-2H]- 297.10092 166.6
[M]+ 276.12570 164.7
[M]- 276.12680 164.7
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