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

1
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

patents stripe