CID 13672113

104416-82-2

Structural Information

Molecular Formula
C25H33N5O
SMILES
CCCC1=CC(=O)N(N1C2=CC=CC=C2)CCCN3CCN(CC3)C4=NC=CC(=C4)C
InChI
InChI=1S/C25H33N5O/c1-3-8-23-20-25(31)29(30(23)22-9-5-4-6-10-22)14-7-13-27-15-17-28(18-16-27)24-19-21(2)11-12-26-24/h4-6,9-12,19-20H,3,7-8,13-18H2,1-2H3
InChIKey
LKDICMMSSRHPHB-UHFFFAOYSA-N
Compound name
2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.26852 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.27580 208.5
[M+Na]+ 442.25774 214.2
[M-H]- 418.26124 213.6
[M+NH4]+ 437.30234 212.9
[M+K]+ 458.23168 205.7
[M+H-H2O]+ 402.26578 194.0
[M+HCOO]- 464.26672 221.3
[M+CH3COO]- 478.28237 214.7
[M+Na-2H]- 440.24319 205.2
[M]+ 419.26797 207.2
[M]- 419.26907 207.2
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

patents stripe