CID 13672107

104416-71-9

Structural Information

Molecular Formula
C23H29N5O2
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=C(C=C4)O)C
InChI
InChI=1S/C23H29N5O2/c1-18-8-9-24-22(16-18)26-14-12-25(13-15-26)10-3-11-27-23(30)17-19(2)28(27)20-4-6-21(29)7-5-20/h4-9,16-17,29H,3,10-15H2,1-2H3
InChIKey
HLVJEGASLMSBRD-UHFFFAOYSA-N
Compound name
1-(4-hydroxyphenyl)-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

5
Patents

407.23212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.23940 203.9
[M+Na]+ 430.22134 210.7
[M-H]- 406.22484 208.7
[M+NH4]+ 425.26594 208.3
[M+K]+ 446.19528 202.6
[M+H-H2O]+ 390.22938 190.4
[M+HCOO]- 452.23032 216.1
[M+CH3COO]- 466.24597 210.6
[M+Na-2H]- 428.20679 200.6
[M]+ 407.23157 202.1
[M]- 407.23267 202.1
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