CID 13672140

104417-31-4

Structural Information

Molecular Formula
C25H31N5O2
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=C(C=C4)C(=O)C)C
InChI
InChI=1S/C25H31N5O2/c1-19-9-10-26-24(17-19)28-15-13-27(14-16-28)11-4-12-29-25(32)18-20(2)30(29)23-7-5-22(6-8-23)21(3)31/h5-10,17-18H,4,11-16H2,1-3H3
InChIKey
FIDNSWLNZGVFBB-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)-5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.24777 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.25505 209.1
[M+Na]+ 456.23699 223.6
[M+NH4]+ 451.28159 213.7
[M+K]+ 472.21093 217.8
[M-H]- 432.24049 213.6
[M+Na-2H]- 454.22244 216.4
[M]+ 433.24722 212.3
[M]- 433.24832 212.3
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.