CID 3070022

85607-45-0

Structural Information

Molecular Formula
C18H19ClN2O4S
SMILES
C1CN(C(C(=O)N1)C2=CC=CS2)CCOC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN2O4S/c19-13-3-5-14(6-4-13)25-12-16(22)24-10-9-21-8-7-20-18(23)17(21)15-2-1-11-26-15/h1-6,11,17H,7-10,12H2,(H,20,23)
InChIKey
HCFUWRMPMNKJPX-UHFFFAOYSA-N
Compound name
2-(3-oxo-2-thiophen-2-ylpiperazin-1-yl)ethyl 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

394.0754 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08268 189.1
[M+Na]+ 417.06462 200.6
[M+NH4]+ 412.10922 195.4
[M+K]+ 433.03856 193.7
[M-H]- 393.06812 191.9
[M+Na-2H]- 415.05007 194.4
[M]+ 394.07485 192.0
[M]- 394.07595 192.0
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