CID 54280427

3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid

Structural Information

Molecular Formula
C4H4F4O3
SMILES
C(OC(C(=O)O)C(F)(F)F)F
InChI
InChI=1S/C4H4F4O3/c5-1-11-2(3(9)10)4(6,7)8/h2H,1H2,(H,9,10)
InChIKey
RQKQLDVHNRCKHL-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

176.00966 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01694 127.2
[M+Na]+ 198.99888 135.2
[M-H]- 175.00238 121.2
[M+NH4]+ 194.04348 146.3
[M+K]+ 214.97282 135.0
[M+H-H2O]+ 159.00692 119.9
[M+HCOO]- 221.00786 143.3
[M+CH3COO]- 235.02351 176.0
[M+Na-2H]- 196.98433 130.7
[M]+ 176.00911 122.5
[M]- 176.01021 122.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.