CID 141481897

3-bromo-2-(trifluoromethyl)propanoic acid

Structural Information

Molecular Formula
C4H4BrF3O2
SMILES
C(C(C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C4H4BrF3O2/c5-1-2(3(9)10)4(6,7)8/h2H,1H2,(H,9,10)
InChIKey
VIMZJUGXYOCJDW-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-3,3,3-trifluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.93468 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.94196 137.7
[M+Na]+ 242.92390 148.9
[M-H]- 218.92740 136.0
[M+NH4]+ 237.96850 158.7
[M+K]+ 258.89784 138.6
[M+H-H2O]+ 202.93194 136.5
[M+HCOO]- 264.93288 152.3
[M+CH3COO]- 278.94853 181.8
[M+Na-2H]- 240.90935 142.3
[M]+ 219.93413 151.2
[M]- 219.93523 151.2
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

patents stripe