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
2
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

literature stripe

Patent stripe

patents stripe