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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.