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]+ 391.05138 188.8
[M+Na]+ 413.03332 199.8
[M-H]- 389.03682 196.1
[M+NH4]+ 408.07792 201.6
[M+K]+ 429.00726 194.1
[M+H-H2O]+ 373.04136 182.7
[M+HCOO]- 435.04230 200.9
[M+CH3COO]- 449.05795 216.5
[M+Na-2H]- 411.01877 188.6
[M]+ 390.04355 197.7
[M]- 390.04465 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.