CID 6475392

Chembl141812

Structural Information

Molecular Formula
C19H16N2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O4S/c1-11-10-26-18-16(11)19(24)25-17(21-18)12(2)20-15(23)9-8-14(22)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,20,23)/b9-8+/t12-/m0/s1
InChIKey
NGUKYYAQEMGNEX-BCPZQOPPSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-4-phenylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

368.08307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09035 186.4
[M+Na]+ 391.07229 195.1
[M-H]- 367.07579 194.3
[M+NH4]+ 386.11689 199.0
[M+K]+ 407.04623 191.2
[M+H-H2O]+ 351.08033 178.7
[M+HCOO]- 413.08127 203.4
[M+CH3COO]- 427.09692 215.7
[M+Na-2H]- 389.05774 186.7
[M]+ 368.08252 193.0
[M]- 368.08362 193.0
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