CID 13672121

104416-96-8

Structural Information

Molecular Formula
C24H31N5O2
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=CC=C4OC)C
InChI
InChI=1S/C24H31N5O2/c1-19-9-10-25-23(17-19)27-15-13-26(14-16-27)11-6-12-28-24(30)18-20(2)29(28)21-7-4-5-8-22(21)31-3/h4-5,7-10,17-18H,6,11-16H2,1-3H3
InChIKey
UUFVFJJZAUFPMK-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenyl)-5-methyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.24777 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.255046 207.9
[M+Na]+ 444.236988 214.7
[M-H]- 420.240494 213.8
[M+NH4]+ 439.281593 212.5
[M+K]+ 460.210928 207.2
[M+H-H2O]+ 404.245030 193.9
[M+HCOO]- 466.245971 221.2
[M+CH3COO]- 480.261621 214.8
[M+Na-2H]- 442.222436 204.5
[M]+ 421.24722142 208.1
[M]- 421.24831858 208.1
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

No patent data available for this compound.