CID 504131

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

Structural Information

Molecular Formula
C18H21N3O3S3
SMILES
CCN(C1=CC=CC=C1)C(=S)SCC(=O)NC2=NC(=CS2)CC(=O)OCC
InChI
InChI=1S/C18H21N3O3S3/c1-3-21(14-8-6-5-7-9-14)18(25)27-12-15(22)20-17-19-13(11-26-17)10-16(23)24-4-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,20,22)
InChIKey
UXDSMACBHQZGRW-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0745 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08178 198.0
[M+Na]+ 446.06372 202.0
[M-H]- 422.06722 202.6
[M+NH4]+ 441.10832 208.7
[M+K]+ 462.03766 195.6
[M+H-H2O]+ 406.07176 189.8
[M+HCOO]- 468.07270 204.1
[M+CH3COO]- 482.08835 226.1
[M+Na-2H]- 444.04917 194.9
[M]+ 423.07395 202.3
[M]- 423.07505 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.