CID 43828678

Methyl 2-amino-5-bromo-3-fluorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 142.6
[M+Na]+ 269.95364 155.0
[M-H]- 245.95714 147.8
[M+NH4]+ 264.99824 163.3
[M+K]+ 285.92758 144.0
[M+H-H2O]+ 229.96168 141.3
[M+HCOO]- 291.96262 163.6
[M+CH3COO]- 305.97827 191.9
[M+Na-2H]- 267.93909 147.3
[M]+ 246.96387 160.1
[M]- 246.96497 160.1
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

patents stripe