CID 2797173

3-(5-bromo-2-thienyl)isoxazole

Structural Information

Molecular Formula
C7H4BrNOS
SMILES
C1=CON=C1C2=CC=C(S2)Br
InChI
InChI=1S/C7H4BrNOS/c8-7-2-1-6(11-7)5-3-4-10-9-5/h1-4H
InChIKey
BAZHUUDTRPSRLD-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

228.9197 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.926976 132.2
[M+Na]+ 251.908918 148.4
[M-H]- 227.912424 142.9
[M+NH4]+ 246.953523 156.3
[M+K]+ 267.882858 139.2
[M+H-H2O]+ 211.916960 133.8
[M+HCOO]- 273.917901 153.3
[M+CH3COO]- 287.933551 150.3
[M+Na-2H]- 249.894366 138.2
[M]+ 228.91915142 155.8
[M]- 228.92024858 155.8
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

patents stripe