CID 216891

37852-52-1

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CCOC(=O)N1CCN(CC1)CC(=O)NC2=CC(=NO2)C3=CC=CS3
InChI
InChI=1S/C16H20N4O4S/c1-2-23-16(22)20-7-5-19(6-8-20)11-14(21)17-15-10-12(18-24-15)13-4-3-9-25-13/h3-4,9-10H,2,5-8,11H2,1H3,(H,17,21)
InChIKey
DFVMCCHWEAGSDM-UHFFFAOYSA-N
Compound name
ethyl 4-[2-oxo-2-[(3-thiophen-2-yl-1,2-oxazol-5-yl)amino]ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1205 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.127776 183.1
[M+Na]+ 387.109718 189.2
[M-H]- 363.113224 190.4
[M+NH4]+ 382.154323 193.9
[M+K]+ 403.083658 187.5
[M+H-H2O]+ 347.117760 174.6
[M+HCOO]- 409.118701 197.9
[M+CH3COO]- 423.134351 210.2
[M+Na-2H]- 385.095166 180.5
[M]+ 364.11995142 186.7
[M]- 364.12104858 186.7
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.