CID 6478346

Chembl138612

Structural Information

Molecular Formula
C16H13BrN2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=C(O3)Br
InChI
InChI=1S/C16H13BrN2O4S/c1-8-7-24-15-13(8)16(21)23-14(19-15)9(2)18-12(20)6-4-10-3-5-11(17)22-10/h3-7,9H,1-2H3,(H,18,20)/b6-4+/t9-/m0/s1
InChIKey
YWHDSBFXDCMGEU-DNQSNQRASA-N
Compound name
(E)-3-(5-bromofuran-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

407.97794 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.98522 182.2
[M+Na]+ 430.96716 196.2
[M-H]- 406.97066 194.1
[M+NH4]+ 426.01176 198.6
[M+K]+ 446.94110 186.3
[M+H-H2O]+ 390.97520 182.8
[M+HCOO]- 452.97614 199.1
[M+CH3COO]- 466.99179 216.2
[M+Na-2H]- 428.95261 183.9
[M]+ 407.97739 209.0
[M]- 407.97849 209.0
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.