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

18
Patents

246.96442 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.971696 142.6
[M+Na]+ 269.953638 155.0
[M-H]- 245.957144 147.8
[M+NH4]+ 264.998243 163.3
[M+K]+ 285.927578 144.0
[M+H-H2O]+ 229.961680 141.3
[M+HCOO]- 291.962621 163.6
[M+CH3COO]- 305.978271 191.9
[M+Na-2H]- 267.939086 147.3
[M]+ 246.96387142 160.1
[M]- 246.96496858 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