CID 6478341

Chembl343810

Structural Information

Molecular Formula
C16H13BrN2O3S2
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=C(C=CS3)Br
InChI
InChI=1S/C16H13BrN2O3S2/c1-8-7-24-15-13(8)16(21)22-14(19-15)9(2)18-12(20)4-3-11-10(17)5-6-23-11/h3-7,9H,1-2H3,(H,18,20)/b4-3+/t9-/m0/s1
InChIKey
HZXGEINRUVWDDH-NWALNABHSA-N
Compound name
(E)-3-(3-bromothiophen-2-yl)-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

423.9551 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.96238 177.1
[M+Na]+ 446.94432 192.0
[M-H]- 422.94782 188.3
[M+NH4]+ 441.98892 194.8
[M+K]+ 462.91826 179.8
[M+H-H2O]+ 406.95236 178.5
[M+HCOO]- 468.95330 190.0
[M+CH3COO]- 482.96895 191.2
[M+Na-2H]- 444.92977 178.2
[M]+ 423.95455 203.2
[M]- 423.95565 203.2
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.