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]+ 281.97603 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

No patent data available for this compound.