CID 504145

Ethyl [2-({phenyl[(1-pyrrolidinylcarbonothioyl)thio]acetyl}amino)-1,3-thiazol-4-yl]acetate

Structural Information

Molecular Formula
C20H23N3O3S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)N3CCCC3
InChI
InChI=1S/C20H23N3O3S3/c1-2-26-16(24)12-15-13-28-19(21-15)22-18(25)17(14-8-4-3-5-9-14)29-20(27)23-10-6-7-11-23/h3-5,8-9,13,17H,2,6-7,10-12H2,1H3,(H,21,22,25)
InChIKey
WGUKWGROTAMIOS-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-phenyl-2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.09015 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.09743 204.3
[M+Na]+ 472.07937 208.4
[M-H]- 448.08287 210.0
[M+NH4]+ 467.12397 214.4
[M+K]+ 488.05331 202.6
[M+H-H2O]+ 432.08741 197.9
[M+HCOO]- 494.08835 207.1
[M+CH3COO]- 508.10400 224.0
[M+Na-2H]- 470.06482 198.0
[M]+ 449.08960 205.8
[M]- 449.09070 205.8
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.