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]+ 326.00224 164.2
[M+Na]+ 347.98418 175.6
[M-H]- 323.98768 173.0
[M+NH4]+ 343.02878 181.3
[M+K]+ 363.95812 166.7
[M+H-H2O]+ 307.99222 162.9
[M+HCOO]- 369.99316 185.0
[M+CH3COO]- 384.00881 200.6
[M+Na-2H]- 345.96963 169.3
[M]+ 324.99441 188.1
[M]- 324.99551 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.