CID 13672139

104417-25-6

Structural Information

Molecular Formula
C23H26FN5O3
SMILES
CC1=CC(=O)N(N1C2=CC=C(C=C2)[N+](=O)[O-])CCCN3CCN(CC3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H26FN5O3/c1-18-17-23(30)27(28(18)21-7-9-22(10-8-21)29(31)32)12-2-11-25-13-15-26(16-14-25)20-5-3-19(24)4-6-20/h3-10,17H,2,11-16H2,1H3
InChIKey
YBELJOWJXVLIAS-UHFFFAOYSA-N
Compound name
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methyl-1-(4-nitrophenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

439.20197 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.20925 207.0
[M+Na]+ 462.19119 211.8
[M-H]- 438.19469 213.1
[M+NH4]+ 457.23579 210.9
[M+K]+ 478.16513 200.4
[M+H-H2O]+ 422.19923 197.0
[M+HCOO]- 484.20017 221.7
[M+CH3COO]- 498.21582 225.0
[M+Na-2H]- 460.17664 206.6
[M]+ 439.20142 202.4
[M]- 439.20252 202.4
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

patents stripe