CID 51889114

Ethyl 2-amino-5-bromo-3-fluorobenzoate

Structural Information

Molecular Formula
C9H9BrFNO2
SMILES
CCOC(=O)C1=C(C(=CC(=C1)Br)F)N
InChI
InChI=1S/C9H9BrFNO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2,12H2,1H3
InChIKey
JMCYTJBMIXYMNQ-UHFFFAOYSA-N
Compound name
ethyl 2-amino-5-bromo-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.98007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.987346 147.2
[M+Na]+ 283.969288 159.3
[M-H]- 259.972794 152.3
[M+NH4]+ 279.013893 167.5
[M+K]+ 299.943228 148.0
[M+H-H2O]+ 243.977330 145.8
[M+HCOO]- 305.978271 168.0
[M+CH3COO]- 319.993921 194.8
[M+Na-2H]- 281.954736 151.5
[M]+ 260.97952142 165.1
[M]- 260.98061858 165.1
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.