CID 6478335

Chembl140950

Structural Information

Molecular Formula
C18H15N3O5S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O5S/c1-10-9-27-17-15(10)18(23)26-16(20-17)11(2)19-14(22)8-5-12-3-6-13(7-4-12)21(24)25/h3-9,11H,1-2H3,(H,19,22)/b8-5+/t11-/m0/s1
InChIKey
RELLEYKKPPXWBI-BWNDKRECSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.07324 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08052 188.1
[M+Na]+ 408.06246 195.4
[M-H]- 384.06596 196.1
[M+NH4]+ 403.10706 199.0
[M+K]+ 424.03640 187.4
[M+H-H2O]+ 368.07050 184.4
[M+HCOO]- 430.07144 206.6
[M+CH3COO]- 444.08709 212.7
[M+Na-2H]- 406.04791 191.8
[M]+ 385.07269 192.3
[M]- 385.07379 192.3
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.