CID 165982115

En300-37384707

Structural Information

Molecular Formula
C12H13BrFNO5
SMILES
CC(C)(C)OC(=O)COC1=CC(=C(C=C1[N+](=O)[O-])Br)F
InChI
InChI=1S/C12H13BrFNO5/c1-12(2,3)20-11(16)6-19-10-5-8(14)7(13)4-9(10)15(17)18/h4-5H,6H2,1-3H3
InChIKey
MEOAUCBKKJMQOC-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.99612 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00340 169.2
[M+Na]+ 371.98534 179.8
[M-H]- 347.98884 174.5
[M+NH4]+ 367.02994 185.7
[M+K]+ 387.95928 165.9
[M+H-H2O]+ 331.99338 171.7
[M+HCOO]- 393.99432 188.4
[M+CH3COO]- 408.00997 201.8
[M+Na-2H]- 369.97079 175.0
[M]+ 348.99557 189.9
[M]- 348.99667 189.9
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.