CID 3046268

1-piperazinepropanoic acid, 4-(2-((4-nitrophenyl)phenylmethoxy)ethyl)-, ethyl ester, 2hcl

Structural Information

Molecular Formula
C24H31N3O5
SMILES
CCOC(=O)CCN1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H31N3O5/c1-2-31-23(28)12-13-25-14-16-26(17-15-25)18-19-32-24(20-6-4-3-5-7-20)21-8-10-22(11-9-21)27(29)30/h3-11,24H,2,12-19H2,1H3
InChIKey
NRSNWBAFTXUKAZ-UHFFFAOYSA-N
Compound name
ethyl 3-[4-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.22638 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23366 207.9
[M+Na]+ 464.21560 206.9
[M-H]- 440.21910 212.5
[M+NH4]+ 459.26020 211.7
[M+K]+ 480.18954 199.2
[M+H-H2O]+ 424.22364 199.7
[M+HCOO]- 486.22458 222.6
[M+CH3COO]- 500.24023 224.0
[M+Na-2H]- 462.20105 208.6
[M]+ 441.22583 205.5
[M]- 441.22693 205.5
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.