CID 6478320

Chembl137965

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3S/c1-11-10-24-17-15(11)18(22)23-16(20-17)12(2)19-14(21)9-8-13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,19,21)/b9-8+/t12-/m0/s1
InChIKey
FRTYLWRLZAZFHC-BCPZQOPPSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

340.08817 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09545 179.3
[M+Na]+ 363.07739 189.0
[M-H]- 339.08089 187.4
[M+NH4]+ 358.12199 193.6
[M+K]+ 379.05133 184.6
[M+H-H2O]+ 323.08543 171.9
[M+HCOO]- 385.08637 197.4
[M+CH3COO]- 399.10202 210.4
[M+Na-2H]- 361.06284 181.0
[M]+ 340.08762 185.6
[M]- 340.08872 185.6
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