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 194.8
[M+Na]+ 419.13998 202.2
[M-H]- 395.14348 206.1
[M+NH4]+ 414.18458 202.7
[M+K]+ 435.11392 198.3
[M+H-H2O]+ 379.14802 185.0
[M+HCOO]- 441.14896 207.6
[M+CH3COO]- 455.16461 204.3
[M+Na-2H]- 417.12543 192.9
[M]+ 396.15021 197.3
[M]- 396.15131 197.3
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

patents stripe