CID 3025469

2-(2-(3-((acetylthio)acetyl)-2-thiazolidinyl)ethyl)phenyl (acetylthio)acetate

Structural Information

Molecular Formula
C19H23NO5S3
SMILES
CC(=O)SCC(=O)N1CCSC1CCC2=CC=CC=C2OC(=O)CSC(=O)C
InChI
InChI=1S/C19H23NO5S3/c1-13(21)27-11-17(23)20-9-10-26-18(20)8-7-15-5-3-4-6-16(15)25-19(24)12-28-14(2)22/h3-6,18H,7-12H2,1-2H3
InChIKey
RYXUXKHCXWOTCG-UHFFFAOYSA-N
Compound name
[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

441.07382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08110 202.0
[M+Na]+ 464.06304 205.2
[M-H]- 440.06654 204.8
[M+NH4]+ 459.10764 211.8
[M+K]+ 480.03698 199.5
[M+H-H2O]+ 424.07108 195.3
[M+HCOO]- 486.07202 202.7
[M+CH3COO]- 500.08767 222.2
[M+Na-2H]- 462.04849 195.0
[M]+ 441.07327 206.4
[M]- 441.07437 206.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe