CID 6475396

Chembl141684

Structural Information

Molecular Formula
C20H15N3O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C20H15N3O4S/c1-11-10-28-19-17(11)20(26)27-18(23-19)12(2)22-16(25)7-6-15(24)14-5-3-4-13(8-14)9-21/h3-8,10,12H,1-2H3,(H,22,25)/b7-6+/t12-/m0/s1
InChIKey
AVOPNJYFZROGTB-SYTKJHMZSA-N
Compound name
(E)-4-(3-cyanophenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.07834 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.08562 203.7
[M+Na]+ 416.06756 214.7
[M-H]- 392.07106 209.6
[M+NH4]+ 411.11216 213.8
[M+K]+ 432.04150 208.9
[M+H-H2O]+ 376.07560 188.9
[M+HCOO]- 438.07654 216.4
[M+CH3COO]- 452.09219 229.2
[M+Na-2H]- 414.05301 201.7
[M]+ 393.07779 204.5
[M]- 393.07889 204.5
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.