CID 13507261

1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazino)ethyl benzoate maleate

Structural Information

Molecular Formula
C26H28N2O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H28N2O4S/c1-33(30,31)24-14-12-21(13-15-24)25(32-26(29)22-8-4-2-5-9-22)20-27-16-18-28(19-17-27)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3
InChIKey
KGCMMEVYBVDADZ-UHFFFAOYSA-N
Compound name
[1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.17697 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.18425 210.4
[M+Na]+ 487.16619 213.1
[M-H]- 463.16969 218.6
[M+NH4]+ 482.21079 214.6
[M+K]+ 503.14013 207.4
[M+H-H2O]+ 447.17423 198.5
[M+HCOO]- 509.17517 219.1
[M+CH3COO]- 523.19082 229.4
[M+Na-2H]- 485.15164 210.0
[M]+ 464.17642 209.4
[M]- 464.17752 209.4
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.