CID 6445186

3-pyrazolin-5-one, 4-(2-(p-anisoyl)vinyl)-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C20H18N2O3
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H18N2O3/c1-14-18(20(24)22(21-14)16-6-4-3-5-7-16)12-13-19(23)15-8-10-17(25-2)11-9-15/h3-13,21H,1-2H3/b13-12+
InChIKey
CSSWRVZVNSFPKJ-OUKQBFOZSA-N
Compound name
4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.13174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.139016 178.8
[M+Na]+ 357.120958 187.4
[M-H]- 333.124464 185.4
[M+NH4]+ 352.165563 190.7
[M+K]+ 373.094898 181.0
[M+H-H2O]+ 317.129000 169.2
[M+HCOO]- 379.129941 199.2
[M+CH3COO]- 393.145591 207.4
[M+Na-2H]- 355.106406 178.9
[M]+ 334.13119142 180.3
[M]- 334.13228858 180.3
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

No patent data available for this compound.