CID 504137

Ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanylacetyl]amino]thiazol-4-yl]acetate

Structural Information

Molecular Formula
C22H27N3O3S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC(=S)N2CCC(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C22H27N3O3S3/c1-2-28-20(27)13-18-14-30-21(23-18)24-19(26)15-31-22(29)25-10-8-17(9-11-25)12-16-6-4-3-5-7-16/h3-7,14,17H,2,8-13,15H2,1H3,(H,23,24,26)
InChIKey
WKUYDPDDPDCJEQ-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.12146 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.12874 207.8
[M+Na]+ 500.11068 210.6
[M-H]- 476.11418 212.0
[M+NH4]+ 495.15528 214.8
[M+K]+ 516.08462 202.8
[M+H-H2O]+ 460.11872 200.0
[M+HCOO]- 522.11966 208.5
[M+CH3COO]- 536.13531 230.3
[M+Na-2H]- 498.09613 202.8
[M]+ 477.12091 208.0
[M]- 477.12201 208.0
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.