CID 104112551

1912531-33-9

Structural Information

Molecular Formula
C13H12BrNO4
SMILES
CCOC(=O)C1=COC(=N1)OCC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H12BrNO4/c1-2-17-12(16)11-8-19-13(15-11)18-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKey
SLMNUBIVSNDUTN-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-bromophenyl)methoxy]-1,3-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.99496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.002236 164.2
[M+Na]+ 347.984178 175.6
[M-H]- 323.987684 173.0
[M+NH4]+ 343.028783 181.3
[M+K]+ 363.958118 166.7
[M+H-H2O]+ 307.992220 162.9
[M+HCOO]- 369.993161 185.0
[M+CH3COO]- 384.008811 200.6
[M+Na-2H]- 345.969626 169.3
[M]+ 324.99441142 188.1
[M]- 324.99550858 188.1
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

No patent data available for this compound.