CID 3001113

172505-88-3

Structural Information

Molecular Formula
C15H17N3O2S2
SMILES
CCOC(=O)C1=CSC(=N1)NC(=S)NCCC2=CC=CC=C2
InChI
InChI=1S/C15H17N3O2S2/c1-2-20-13(19)12-10-22-15(17-12)18-14(21)16-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18,21)
InChIKey
GRNPPPWDQOYTKD-UHFFFAOYSA-N
Compound name
ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.07623 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08351 175.8
[M+Na]+ 358.06545 181.6
[M-H]- 334.06895 180.7
[M+NH4]+ 353.11005 189.9
[M+K]+ 374.03939 175.9
[M+H-H2O]+ 318.07349 167.8
[M+HCOO]- 380.07443 189.3
[M+CH3COO]- 394.09008 208.6
[M+Na-2H]- 356.05090 175.0
[M]+ 335.07568 178.6
[M]- 335.07678 178.6
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.