CID 5177764

3,3,3-trifluoro-2-oxopropanoic acid

Structural Information

Molecular Formula
C3HF3O3
SMILES
C(=O)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C3HF3O3/c4-3(5,6)1(7)2(8)9/h(H,8,9)
InChIKey
GVDJEHMDNREMFA-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

381
Patents

141.98778 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.99506 118.1
[M+Na]+ 164.97700 126.9
[M-H]- 140.98050 113.8
[M+NH4]+ 160.02160 138.8
[M+K]+ 180.95094 126.8
[M+H-H2O]+ 124.98504 112.2
[M+HCOO]- 186.98598 135.9
[M+CH3COO]- 201.00163 169.1
[M+Na-2H]- 162.96245 122.9
[M]+ 141.98723 113.7
[M]- 141.98833 113.7
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.