CID 13672123

104417-00-7

Structural Information

Molecular Formula
C24H30ClN5O
SMILES
CCC1=CC(=O)N(N1C2=CC=C(C=C2)Cl)CCCN3CCN(CC3)C4=NC=CC(=C4)C
InChI
InChI=1S/C24H30ClN5O/c1-3-21-18-24(31)29(30(21)22-7-5-20(25)6-8-22)12-4-11-27-13-15-28(16-14-27)23-17-19(2)9-10-26-23/h5-10,17-18H,3-4,11-16H2,1-2H3
InChIKey
UBFLGKWNIYMCEC-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-ethyl-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

439.2139 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.22118 211.4
[M+Na]+ 462.20312 219.0
[M-H]- 438.20662 216.7
[M+NH4]+ 457.24772 216.1
[M+K]+ 478.17706 209.6
[M+H-H2O]+ 422.21116 197.0
[M+HCOO]- 484.21210 219.7
[M+CH3COO]- 498.22775 217.9
[M+Na-2H]- 460.18857 207.2
[M]+ 439.21335 212.3
[M]- 439.21445 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.