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]+ 365.12778 183.1
[M+Na]+ 387.10972 189.2
[M-H]- 363.11322 190.4
[M+NH4]+ 382.15432 193.9
[M+K]+ 403.08366 187.5
[M+H-H2O]+ 347.11776 174.6
[M+HCOO]- 409.11870 197.9
[M+CH3COO]- 423.13435 210.2
[M+Na-2H]- 385.09517 180.5
[M]+ 364.11995 186.7
[M]- 364.12105 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.