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 210.5
[M+Na]+ 456.23699 216.8
[M-H]- 432.24049 216.4
[M+NH4]+ 451.28159 214.4
[M+K]+ 472.21093 209.1
[M+H-H2O]+ 416.24503 196.7
[M+HCOO]- 478.24597 222.7
[M+CH3COO]- 492.26162 217.0
[M+Na-2H]- 454.22244 205.7
[M]+ 433.24722 209.9
[M]- 433.24832 209.9
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.