CID 504617

Chembl45713

Structural Information

Molecular Formula
C13H16N2O4S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H16N2O4S/c1-7(14-12(17)19-13(2,3)4)10-15-8-5-6-20-9(8)11(16)18-10/h5-7H,1-4H3,(H,14,17)/t7-/m0/s1
InChIKey
MXAWMPBWIUONHQ-ZETCQYMHSA-N
Compound name
tert-butyl N-[(1S)-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.08307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09035 166.7
[M+Na]+ 319.07229 176.1
[M-H]- 295.07579 171.7
[M+NH4]+ 314.11689 183.1
[M+K]+ 335.04623 175.0
[M+H-H2O]+ 279.08033 160.8
[M+HCOO]- 341.08127 183.5
[M+CH3COO]- 355.09692 200.9
[M+Na-2H]- 317.05774 170.5
[M]+ 296.08252 174.9
[M]- 296.08362 174.9
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.