CID 71403338

7720-49-2

Structural Information

Molecular Formula
C19H20N2O4
SMILES
CC(CCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3)O
InChI
InChI=1S/C19H20N2O4/c1-13(22)7-12-17-18(24)20(14-5-3-2-4-6-14)21(19(17)25)15-8-10-16(23)11-9-15/h2-6,8-11,13,17,22-23H,7,12H2,1H3
InChIKey
AWFVSXJFPUQEMY-UHFFFAOYSA-N
Compound name
4-(3-hydroxybutyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14958 179.9
[M+Na]+ 363.13152 186.9
[M-H]- 339.13502 184.9
[M+NH4]+ 358.17612 190.9
[M+K]+ 379.10546 181.6
[M+H-H2O]+ 323.13956 170.9
[M+HCOO]- 385.14050 196.3
[M+CH3COO]- 399.15615 207.6
[M+Na-2H]- 361.11697 177.7
[M]+ 340.14175 179.1
[M]- 340.14285 179.1
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.