CID 204240

3-pyrazolin-5-one, 4-butyl-1,2-diphenyl-3-hydroxy-, benzoate (ester)

Structural Information

Molecular Formula
C26H24N2O3
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H24N2O3/c1-2-3-19-23-24(29)27(21-15-9-5-10-16-21)28(22-17-11-6-12-18-22)25(23)31-26(30)20-13-7-4-8-14-20/h4-18H,2-3,19H2,1H3
InChIKey
MIVNCMFURGSPBC-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.17868 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18596 201.6
[M+Na]+ 435.16790 208.7
[M-H]- 411.17140 211.9
[M+NH4]+ 430.21250 210.2
[M+K]+ 451.14184 202.0
[M+H-H2O]+ 395.17594 189.5
[M+HCOO]- 457.17688 222.1
[M+CH3COO]- 471.19253 210.8
[M+Na-2H]- 433.15335 200.9
[M]+ 412.17813 204.5
[M]- 412.17923 204.5
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.