CID 6478326

Chembl138725

Structural Information

Molecular Formula
C18H15ClN2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=C(C=C(C=C3)O)Cl
InChI
InChI=1S/C18H15ClN2O4S/c1-9-8-26-17-15(9)18(24)25-16(21-17)10(2)20-14(23)6-4-11-3-5-12(22)7-13(11)19/h3-8,10,22H,1-2H3,(H,20,23)/b6-4+/t10-/m0/s1
InChIKey
PULUHVZDROWOMY-RWCYGVJQSA-N
Compound name
(E)-3-(2-chloro-4-hydroxyphenyl)-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

390.0441 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.051376 188.8
[M+Na]+ 413.033318 199.8
[M-H]- 389.036824 196.1
[M+NH4]+ 408.077923 201.6
[M+K]+ 429.007258 194.1
[M+H-H2O]+ 373.041360 182.7
[M+HCOO]- 435.042301 200.9
[M+CH3COO]- 449.057951 216.5
[M+Na-2H]- 411.018766 188.6
[M]+ 390.04355142 197.7
[M]- 390.04464858 197.7
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

No patent data available for this compound.