CID 3025466

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

Structural Information

Molecular Formula
C18H21NO6S3
SMILES
CC(=O)SCC(=O)N1CCSC1COC2=CC=CC=C2OC(=O)CSC(=O)C
InChI
InChI=1S/C18H21NO6S3/c1-12(20)27-10-16(22)19-7-8-26-17(19)9-24-14-5-3-4-6-15(14)25-18(23)11-28-13(2)21/h3-6,17H,7-11H2,1-2H3
InChIKey
JNPDZGPJDABVAB-UHFFFAOYSA-N
Compound name
[2-[[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]methoxy]phenyl] 2-acetylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

443.0531 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06038 201.2
[M+Na]+ 466.04232 204.3
[M-H]- 442.04582 204.1
[M+NH4]+ 461.08692 210.7
[M+K]+ 482.01626 199.4
[M+H-H2O]+ 426.05036 194.5
[M+HCOO]- 488.05130 202.4
[M+CH3COO]- 502.06695 221.4
[M+Na-2H]- 464.02777 195.1
[M]+ 443.05255 206.6
[M]- 443.05365 206.6
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