CID 3046246

4-(2-(p-fluorophenyl-phenylmethoxy)ethyl)-1-piperazineacetic acid dimaleate sesquihydrate

Structural Information

Molecular Formula
C21H25FN2O3
SMILES
C1CN(CCN1CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)F)CC(=O)O
InChI
InChI=1S/C21H25FN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)27-15-14-23-10-12-24(13-11-23)16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKey
PNFIOJXYKLUAEJ-UHFFFAOYSA-N
Compound name
2-[4-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1849 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19218 189.5
[M+Na]+ 395.17412 191.9
[M-H]- 371.17762 192.1
[M+NH4]+ 390.21872 196.8
[M+K]+ 411.14806 186.8
[M+H-H2O]+ 355.18216 177.3
[M+HCOO]- 417.18310 201.9
[M+CH3COO]- 431.19875 214.7
[M+Na-2H]- 393.15957 188.6
[M]+ 372.18435 185.1
[M]- 372.18545 185.1
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.