CID 6478348

Chembl137896

Structural Information

Molecular Formula
C17H15N3O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=CC=N3
InChI
InChI=1S/C17H15N3O3S/c1-10-9-24-16-14(10)17(22)23-15(20-16)11(2)19-13(21)7-6-12-5-3-4-8-18-12/h3-9,11H,1-2H3,(H,19,21)/b7-6+/t11-/m0/s1
InChIKey
IZEOZHHCGSUVNF-MLRMMBSGSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-pyridin-2-ylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09068 178.8
[M+Na]+ 364.07262 188.9
[M-H]- 340.07612 185.7
[M+NH4]+ 359.11722 191.6
[M+K]+ 380.04656 184.5
[M+H-H2O]+ 324.08066 170.7
[M+HCOO]- 386.08160 195.9
[M+CH3COO]- 400.09725 190.1
[M+Na-2H]- 362.05807 180.8
[M]+ 341.08285 185.1
[M]- 341.08395 185.1
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.