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]+ 247.971696 144.4
[M+Na]+ 269.953638 155.2
[M-H]- 245.957144 147.9
[M+NH4]+ 264.998243 164.0
[M+K]+ 285.927578 143.6
[M+H-H2O]+ 229.961680 143.1
[M+HCOO]- 291.962621 163.0
[M+CH3COO]- 305.978271 190.0
[M+Na-2H]- 267.939086 148.0
[M]+ 246.96387142 159.2
[M]- 246.96496858 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.