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 195.2
[M-H]- 393.06812 194.5
[M+NH4]+ 412.10922 199.7
[M+K]+ 433.03856 189.1
[M+H-H2O]+ 377.07266 180.8
[M+HCOO]- 439.07360 196.7
[M+CH3COO]- 453.08925 211.2
[M+Na-2H]- 415.05007 185.7
[M]+ 394.07485 191.9
[M]- 394.07595 191.9
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