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

88
Patents

228.9197 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.92698 132.2
[M+Na]+ 251.90892 148.4
[M-H]- 227.91242 142.9
[M+NH4]+ 246.95352 156.3
[M+K]+ 267.88286 139.2
[M+H-H2O]+ 211.91696 133.8
[M+HCOO]- 273.91790 153.3
[M+CH3COO]- 287.93355 150.3
[M+Na-2H]- 249.89437 138.2
[M]+ 228.91915 155.8
[M]- 228.92025 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