CID 504143

Ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)-2-phenyl-acetyl]amino]thiazol-4-yl]acetate

Structural Information

Molecular Formula
C20H25N3O3S3
SMILES
CCN(CC)C(=S)SC(C1=CC=CC=C1)C(=O)NC2=NC(=CS2)CC(=O)OCC
InChI
InChI=1S/C20H25N3O3S3/c1-4-23(5-2)20(27)29-17(14-10-8-7-9-11-14)18(25)22-19-21-15(13-28-19)12-16(24)26-6-3/h7-11,13,17H,4-6,12H2,1-3H3,(H,21,22,25)
InChIKey
KJZCYXKHSVRYTA-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-(diethylcarbamothioylsulfanyl)-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.1058 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.11308 205.8
[M+Na]+ 474.09502 208.4
[M-H]- 450.09852 210.0
[M+NH4]+ 469.13962 215.2
[M+K]+ 490.06896 202.3
[M+H-H2O]+ 434.10306 197.4
[M+HCOO]- 496.10400 210.2
[M+CH3COO]- 510.11965 232.4
[M+Na-2H]- 472.08047 201.3
[M]+ 451.10525 210.3
[M]- 451.10635 210.3
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

No patent data available for this compound.