CID 3020134

4-butyl-4-(hydroxymethyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3)CO
InChI
InChI=1S/C20H22N2O4/c1-2-3-13-20(14-23)18(25)21(15-7-5-4-6-8-15)22(19(20)26)16-9-11-17(24)12-10-16/h4-12,23-24H,2-3,13-14H2,1H3
InChIKey
BZLRLKIDKINDQD-UHFFFAOYSA-N
Compound name
4-butyl-4-(hydroxymethyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.15796 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 183.6
[M+Na]+ 377.147178 191.4
[M-H]- 353.150684 188.6
[M+NH4]+ 372.191783 196.2
[M+K]+ 393.121118 185.7
[M+H-H2O]+ 337.155220 174.7
[M+HCOO]- 399.156161 200.7
[M+CH3COO]- 413.171811 209.2
[M+Na-2H]- 375.132626 183.3
[M]+ 354.15741142 184.0
[M]- 354.15850858 184.0
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.