CID 326079

3-bromo-5-phenyl-1,2-oxazole

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)Br
InChI
InChI=1S/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H
InChIKey
SMWZGZIZOHNWBH-UHFFFAOYSA-N
Compound name
3-bromo-5-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

336
Patents

222.96329 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97057 138.4
[M+Na]+ 245.95251 151.3
[M-H]- 221.95601 147.5
[M+NH4]+ 240.99711 159.6
[M+K]+ 261.92645 142.0
[M+H-H2O]+ 205.96055 138.4
[M+HCOO]- 267.96149 160.9
[M+CH3COO]- 281.97714 154.8
[M+Na-2H]- 243.93796 147.5
[M]+ 222.96274 158.2
[M]- 222.96384 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe