CID 776530

Methyl 3-(3-bromophenyl)-1,2-oxazole-5-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

280.96875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.976026 152.4
[M+Na]+ 303.957968 165.0
[M-H]- 279.961474 161.7
[M+NH4]+ 299.002573 171.4
[M+K]+ 319.931908 156.0
[M+H-H2O]+ 263.966010 151.8
[M+HCOO]- 325.966951 173.8
[M+CH3COO]- 339.982601 193.1
[M+Na-2H]- 301.943416 158.6
[M]+ 280.96820142 174.5
[M]- 280.96929858 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

No patent data available for this compound.