CID 776529

377053-86-6

Structural Information

Molecular Formula
C11H8BrNO3
SMILES
COC(=O)C1=CC(=NO1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H8BrNO3/c1-15-11(14)10-6-9(13-16-10)7-2-4-8(12)5-3-7/h2-6H,1H3
InChIKey
FXKDYVHKGFPHBA-UHFFFAOYSA-N
Compound name
methyl 3-(4-bromophenyl)-1,2-oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.97603 152.4
[M+Na]+ 303.95797 165.0
[M-H]- 279.96147 161.7
[M+NH4]+ 299.00257 171.4
[M+K]+ 319.93191 156.0
[M+H-H2O]+ 263.96601 151.8
[M+HCOO]- 325.96695 173.8
[M+CH3COO]- 339.98260 193.1
[M+Na-2H]- 301.94342 158.6
[M]+ 280.96820 174.5
[M]- 280.96930 174.5
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