CID 3053840

1-piperazinecarboxylic acid, 4-(2-hydroxyethyl)-, 4-butyl-1,2-diphenyl-5-oxo-2,5-dihydro-1h-pyrazol-3-yl ester

Structural Information

Molecular Formula
C26H32N4O4
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)N4CCN(CC4)CCO
InChI
InChI=1S/C26H32N4O4/c1-2-3-14-23-24(32)29(21-10-6-4-7-11-21)30(22-12-8-5-9-13-22)25(23)34-26(33)28-17-15-27(16-18-28)19-20-31/h4-13,31H,2-3,14-20H2,1H3
InChIKey
CDYHLFKDAVMJSV-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.24237 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.24965 216.0
[M+Na]+ 487.23159 228.6
[M+NH4]+ 482.27619 219.7
[M+K]+ 503.20553 223.5
[M-H]- 463.23509 219.7
[M+Na-2H]- 485.21704 222.2
[M]+ 464.24182 218.5
[M]- 464.24292 218.5
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.