CID 6478338

Chembl342811

Structural Information

Molecular Formula
C18H18N2O3S2
SMILES
CC1=CC(=C(S1)C)/C=C/C(=O)N[C@@H](C)C2=NC3=C(C(=CS3)C)C(=O)O2
InChI
InChI=1S/C18H18N2O3S2/c1-9-8-24-17-15(9)18(22)23-16(20-17)11(3)19-14(21)6-5-13-7-10(2)25-12(13)4/h5-8,11H,1-4H3,(H,19,21)/b6-5+/t11-/m0/s1
InChIKey
XYAGSYNVZNLSBJ-QRGHLMKCSA-N
Compound name
(E)-3-(2,5-dimethylthiophen-3-yl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.0759 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08318 188.3
[M+Na]+ 397.06512 199.7
[M-H]- 373.06862 197.0
[M+NH4]+ 392.10972 204.1
[M+K]+ 413.03906 194.9
[M+H-H2O]+ 357.07316 183.4
[M+HCOO]- 419.07410 201.9
[M+CH3COO]- 433.08975 216.9
[M+Na-2H]- 395.05057 185.1
[M]+ 374.07535 197.5
[M]- 374.07645 197.5
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.