CID 13507260

1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazino)ethyl propionate maleate hydrate (2:2:3)

Structural Information

Molecular Formula
C22H28N2O4S
SMILES
CCC(=O)OC(CN1CCN(CC1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C22H28N2O4S/c1-3-22(25)28-21(18-9-11-20(12-10-18)29(2,26)27)17-23-13-15-24(16-14-23)19-7-5-4-6-8-19/h4-12,21H,3,13-17H2,1-2H3
InChIKey
CVNUMDPCUVJTGX-UHFFFAOYSA-N
Compound name
[1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.17697 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18425 196.0
[M+Na]+ 439.16619 207.2
[M+NH4]+ 434.21079 201.3
[M+K]+ 455.14013 199.7
[M-H]- 415.16969 198.9
[M+Na-2H]- 437.15164 202.8
[M]+ 416.17642 198.8
[M]- 416.17752 198.8
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.