CID 485035

(r)-ethyl 2-(1-((tert-butoxycarbonyl)amino)ethyl)thiazole-4-carboxylate

Structural Information

Molecular Formula
C13H20N2O4S
SMILES
CCOC(=O)C1=CSC(=N1)C(C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H20N2O4S/c1-6-18-11(16)9-7-20-10(15-9)8(2)14-12(17)19-13(3,4)5/h7-8H,6H2,1-5H3,(H,14,17)
InChIKey
AAJQVLPQVMJOPA-UHFFFAOYSA-N
Compound name
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

300.11438 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12166 171.6
[M+Na]+ 323.10360 177.2
[M-H]- 299.10710 174.0
[M+NH4]+ 318.14820 187.6
[M+K]+ 339.07754 176.5
[M+H-H2O]+ 283.11164 165.1
[M+HCOO]- 345.11258 186.7
[M+CH3COO]- 359.12823 202.4
[M+Na-2H]- 321.08905 170.1
[M]+ 300.11383 177.7
[M]- 300.11493 177.7
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

patents stripe