CID 6478325

Chembl138974

Structural Information

Molecular Formula
C20H20N2O4S
SMILES
CCOC1=CC=CC=C1/C=C/C(=O)N[C@@H](C)C2=NC3=C(C(=CS3)C)C(=O)O2
InChI
InChI=1S/C20H20N2O4S/c1-4-25-15-8-6-5-7-14(15)9-10-16(23)21-13(3)18-22-19-17(20(24)26-18)12(2)11-27-19/h5-11,13H,4H2,1-3H3,(H,21,23)/b10-9+/t13-/m0/s1
InChIKey
NKYVPCIKIRFRSG-LXKVQUBZSA-N
Compound name
(E)-3-(2-ethoxyphenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.11438 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12166 191.5
[M+Na]+ 407.10360 200.7
[M-H]- 383.10710 199.5
[M+NH4]+ 402.14820 204.0
[M+K]+ 423.07754 196.6
[M+H-H2O]+ 367.11164 183.7
[M+HCOO]- 429.11258 209.0
[M+CH3COO]- 443.12823 219.7
[M+Na-2H]- 405.08905 191.7
[M]+ 384.11383 200.2
[M]- 384.11493 200.2
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.