CID 3794394

(2,4-dibromo-6-fluoroanilino)acetic acid

Structural Information

Molecular Formula
C8H6Br2FNO2
SMILES
C1=C(C=C(C(=C1F)NCC(=O)O)Br)Br
InChI
InChI=1S/C8H6Br2FNO2/c9-4-1-5(10)8(6(11)2-4)12-3-7(13)14/h1-2,12H,3H2,(H,13,14)
InChIKey
ROSYCTSDJYITOX-UHFFFAOYSA-N
Compound name
2-(2,4-dibromo-6-fluoroanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.87494 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.88222 146.6
[M+Na]+ 347.86416 157.0
[M-H]- 323.86766 151.2
[M+NH4]+ 342.90876 163.9
[M+K]+ 363.83810 140.5
[M+H-H2O]+ 307.87220 152.6
[M+HCOO]- 369.87314 161.3
[M+CH3COO]- 383.88879 207.1
[M+Na-2H]- 345.84961 151.5
[M]+ 324.87439 178.7
[M]- 324.87549 178.7
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.