CID 13672141

104417-33-6

Structural Information

Molecular Formula
C22H27N5O
SMILES
CC1=CC(=O)N(N1C2=CC=CC=C2)CCCN3CCN(CC3)C4=CC=CC=N4
InChI
InChI=1S/C22H27N5O/c1-19-18-22(28)26(27(19)20-8-3-2-4-9-20)13-7-12-24-14-16-25(17-15-24)21-10-5-6-11-23-21/h2-6,8-11,18H,7,12-17H2,1H3
InChIKey
HQAOUOTZNYQPKI-UHFFFAOYSA-N
Compound name
5-methyl-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.22156 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.22884 195.1
[M+Na]+ 400.21078 201.2
[M-H]- 376.21428 200.3
[M+NH4]+ 395.25538 200.9
[M+K]+ 416.18472 193.4
[M+H-H2O]+ 360.21882 180.9
[M+HCOO]- 422.21976 208.9
[M+CH3COO]- 436.23541 202.3
[M+Na-2H]- 398.19623 194.1
[M]+ 377.22101 192.4
[M]- 377.22211 192.4
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.