CID 218650

1-butanone, 1-(4-fluorophenyl)-4-(4-(2-(2-nitrophenoxy)ethyl)-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C22H26FN3O4
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CCOC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C22H26FN3O4/c23-19-9-7-18(8-10-19)21(27)5-3-11-24-12-14-25(15-13-24)16-17-30-22-6-2-1-4-20(22)26(28)29/h1-2,4,6-10H,3,5,11-17H2
InChIKey
OMNVNVSTBSQTOI-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.19073 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19801 200.1
[M+Na]+ 438.17995 201.5
[M-H]- 414.18345 203.9
[M+NH4]+ 433.22455 205.4
[M+K]+ 454.15389 192.4
[M+H-H2O]+ 398.18799 191.4
[M+HCOO]- 460.18893 215.2
[M+CH3COO]- 474.20458 219.8
[M+Na-2H]- 436.16540 201.3
[M]+ 415.19018 195.8
[M]- 415.19128 195.8
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.