CID 21584505

Methyl 3-bromo-2-fluorobenzoate

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
COC(=O)C1=C(C(=CC=C1)Br)F
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3
InChIKey
ZWOFHFOFKBYRHV-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

393
Patents

231.95352 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 140.2
[M+Na]+ 254.94274 143.5
[M+NH4]+ 249.98734 144.5
[M+K]+ 270.91668 143.7
[M-H]- 230.94624 139.4
[M+Na-2H]- 252.92819 143.3
[M]+ 231.95297 139.2
[M]- 231.95407 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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