CID 20536505

Ethyl 4-bromo-3-fluorobenzoate

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CCOC(=O)C1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKey
DDINDBNRZWUYBR-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

245.96918 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97646 144.8
[M+Na]+ 268.95840 147.8
[M+NH4]+ 264.00300 148.9
[M+K]+ 284.93234 147.8
[M-H]- 244.96190 143.9
[M+Na-2H]- 266.94385 147.5
[M]+ 245.96863 143.7
[M]- 245.96973 143.7
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

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