CID 3055015

71923-10-9

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
CSC1=CC=C(C=C1)C2=C(OC(=O)O2)CCN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H24N2O3S/c1-28-19-9-7-17(8-10-19)21-20(26-22(25)27-21)11-12-23-13-15-24(16-14-23)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKey
PBDBWANZNIPAIR-UHFFFAOYSA-N
Compound name
4-(4-methylsulfanylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

396.15076 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 192.9
[M+Na]+ 419.13998 208.4
[M+NH4]+ 414.18458 200.6
[M+K]+ 435.11392 200.2
[M-H]- 395.14348 202.6
[M+Na-2H]- 417.12543 201.2
[M]+ 396.15021 198.5
[M]- 396.15131 198.5
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

patents stripe