CID 218620

40943-89-3

Structural Information

Molecular Formula
C23H28FN3O5
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CC(COC3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C23H28FN3O5/c24-19-5-3-18(4-6-19)23(29)2-1-11-25-12-14-26(15-13-25)16-21(28)17-32-22-9-7-20(8-10-22)27(30)31/h3-10,21,28H,1-2,11-17H2
InChIKey
GJJNZBIJFMRAPC-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2013 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.20858 205.4
[M+Na]+ 468.19052 205.4
[M-H]- 444.19402 207.8
[M+NH4]+ 463.23512 208.6
[M+K]+ 484.16446 196.6
[M+H-H2O]+ 428.19856 197.0
[M+HCOO]- 490.19950 217.9
[M+CH3COO]- 504.21515 223.1
[M+Na-2H]- 466.17597 205.1
[M]+ 445.20075 200.5
[M]- 445.20185 200.5
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.