CID 504138

Ethyl {2-[({[(2,6-dimethyl-1-piperidinyl)carbonothioyl]thio}acetyl)amino]-1,3-thiazol-4-yl}acetate

Structural Information

Molecular Formula
C17H25N3O3S3
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC(=S)N2C(CCCC2C)C
InChI
InChI=1S/C17H25N3O3S3/c1-4-23-15(22)8-13-9-25-16(18-13)19-14(21)10-26-17(24)20-11(2)6-5-7-12(20)3/h9,11-12H,4-8,10H2,1-3H3,(H,18,19,21)
InChIKey
TUNCHUHGJCGLRF-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-(2,6-dimethylpiperidine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.1058 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11308 193.2
[M+Na]+ 438.09502 197.0
[M-H]- 414.09852 194.9
[M+NH4]+ 433.13962 203.1
[M+K]+ 454.06896 190.4
[M+H-H2O]+ 398.10306 186.3
[M+HCOO]- 460.10400 193.3
[M+CH3COO]- 474.11965 221.5
[M+Na-2H]- 436.08047 186.7
[M]+ 415.10525 194.3
[M]- 415.10635 194.3
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.