CID 6478322

Chembl142062

Structural Information

Molecular Formula
C18H15BrN2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=CC=C3Br
InChI
InChI=1S/C18H15BrN2O3S/c1-10-9-25-17-15(10)18(23)24-16(21-17)11(2)20-14(22)8-7-12-5-3-4-6-13(12)19/h3-9,11H,1-2H3,(H,20,22)/b8-7+/t11-/m0/s1
InChIKey
RBABWPPZJTWHBW-AEZGRPFRSA-N
Compound name
(E)-3-(2-bromophenyl)-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

1
Patents

417.9987 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.00598 182.5
[M+Na]+ 440.98792 195.5
[M-H]- 416.99142 193.0
[M+NH4]+ 436.03252 197.8
[M+K]+ 456.96186 183.4
[M+H-H2O]+ 400.99596 181.5
[M+HCOO]- 462.99690 198.5
[M+CH3COO]- 477.01255 219.4
[M+Na-2H]- 438.97337 185.2
[M]+ 417.99815 207.4
[M]- 417.99925 207.4
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

patents stripe