CID 77128944

2-amino-2-(4-bromo-3-fluorophenyl)acetic acid

Structural Information

Molecular Formula
C8H7BrFNO2
SMILES
C1=CC(=C(C=C1C(C(=O)O)N)F)Br
InChI
InChI=1S/C8H7BrFNO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKey
XISOCCCFBFOIBA-UHFFFAOYSA-N
Compound name
2-amino-2-(4-bromo-3-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.96442 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.97170 144.4
[M+Na]+ 269.95364 155.2
[M-H]- 245.95714 147.9
[M+NH4]+ 264.99824 164.0
[M+K]+ 285.92758 143.6
[M+H-H2O]+ 229.96168 143.1
[M+HCOO]- 291.96262 163.0
[M+CH3COO]- 305.97827 190.0
[M+Na-2H]- 267.93909 148.0
[M]+ 246.96387 159.2
[M]- 246.96497 159.2
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.