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 198.7
[M+Na]+ 439.16619 202.0
[M-H]- 415.16969 204.2
[M+NH4]+ 434.21079 205.7
[M+K]+ 455.14013 197.4
[M+H-H2O]+ 399.17423 188.4
[M+HCOO]- 461.17517 207.6
[M+CH3COO]- 475.19082 221.5
[M+Na-2H]- 437.15164 197.6
[M]+ 416.17642 199.3
[M]- 416.17752 199.3
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.