CID 6478331

Chembl423552

Structural Information

Molecular Formula
C18H15ClN2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H15ClN2O3S/c1-10-9-25-17-15(10)18(23)24-16(21-17)11(2)20-14(22)7-6-12-4-3-5-13(19)8-12/h3-9,11H,1-2H3,(H,20,22)/b7-6+/t11-/m0/s1
InChIKey
XMZZUCYPEIYYRF-MLRMMBSGSA-N
Compound name
(E)-3-(3-chlorophenyl)-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

374.0492 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05648 186.3
[M+Na]+ 397.03842 197.4
[M-H]- 373.04192 194.7
[M+NH4]+ 392.08302 200.3
[M+K]+ 413.01236 191.7
[M+H-H2O]+ 357.04646 179.8
[M+HCOO]- 419.04740 199.8
[M+CH3COO]- 433.06305 215.2
[M+Na-2H]- 395.02387 186.8
[M]+ 374.04865 195.2
[M]- 374.04975 195.2
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.