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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.