CID 3351

Fipexide

Structural Information

Molecular Formula
C20H21ClN2O4
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKey
BFUJHVVEMMWLHC-UHFFFAOYSA-N
Compound name
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

60
References

534
Patents

388.119 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.126276 191.2
[M+Na]+ 411.108218 196.9
[M-H]- 387.111724 199.1
[M+NH4]+ 406.152823 200.0
[M+K]+ 427.082158 193.8
[M+H-H2O]+ 371.116260 181.1
[M+HCOO]- 433.117201 200.1
[M+CH3COO]- 447.132851 199.9
[M+Na-2H]- 409.093666 191.4
[M]+ 388.11845142 193.2
[M]- 388.11954858 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe