CID 13672118

104416-91-3

Structural Information

Molecular Formula
C23H28ClN5O
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C23H28ClN5O/c1-18-8-9-25-22(16-18)27-14-12-26(13-15-27)10-3-11-28-23(30)17-19(2)29(28)21-6-4-20(24)5-7-21/h4-9,16-17H,3,10-15H2,1-2H3
InChIKey
OQWJHPUNUXXQOS-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

2
Patents

425.19824 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.20552 207.3
[M+Na]+ 448.18746 215.3
[M-H]- 424.19096 212.7
[M+NH4]+ 443.23206 212.6
[M+K]+ 464.16140 206.2
[M+H-H2O]+ 408.19550 193.1
[M+HCOO]- 470.19644 215.9
[M+CH3COO]- 484.21209 214.2
[M+Na-2H]- 446.17291 203.6
[M]+ 425.19769 207.8
[M]- 425.19879 207.8
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