CID 3087374

Da-239

Structural Information

Molecular Formula
C25H20N2O3
SMILES
C=CCC1=C(C(=CC=C1)C=C2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C25H20N2O3/c1-2-10-18-11-9-12-19(23(18)28)17-22-24(29)26(20-13-5-3-6-14-20)27(25(22)30)21-15-7-4-8-16-21/h2-9,11-17,28H,1,10H2
InChIKey
YBPUDATUTTXPLP-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1474 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15468 197.6
[M+Na]+ 419.13662 205.5
[M-H]- 395.14012 206.8
[M+NH4]+ 414.18122 206.5
[M+K]+ 435.11056 196.9
[M+H-H2O]+ 379.14466 186.5
[M+HCOO]- 441.14560 215.6
[M+CH3COO]- 455.16125 206.6
[M+Na-2H]- 417.12207 194.8
[M]+ 396.14685 195.8
[M]- 396.14795 195.8
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.