CID 75487653

Methyl 2-amino-4-bromo-5-fluorobenzoate hydrochloride

Structural Information

Molecular Formula
C8H7BrFNO2
SMILES
COC(=O)C1=CC(=C(C=C1N)Br)F
InChI
InChI=1S/C8H7BrFNO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,11H2,1H3
InChIKey
OVHIPEYONTVANB-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-bromo-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

246.96442 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.97170 144.7
[M+Na]+ 269.95364 146.9
[M+NH4]+ 264.99824 148.4
[M+K]+ 285.92758 147.8
[M-H]- 245.95714 143.9
[M+Na-2H]- 267.93909 146.7
[M]+ 246.96387 143.4
[M]- 246.96497 143.4
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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