CID 13547396

2-(2,2,2-trifluoroethyl)propanedioic acid

Structural Information

Molecular Formula
C5H5F3O4
SMILES
C(C(C(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C5H5F3O4/c6-5(7,8)1-2(3(9)10)4(11)12/h2H,1H2,(H,9,10)(H,11,12)
InChIKey
MHYPGYJSBKDVGX-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

186.01399 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02127 130.7
[M+Na]+ 209.00321 137.9
[M-H]- 185.00671 124.6
[M+NH4]+ 204.04781 148.7
[M+K]+ 224.97715 137.3
[M+H-H2O]+ 169.01125 124.4
[M+HCOO]- 231.01219 145.5
[M+CH3COO]- 245.02784 175.6
[M+Na-2H]- 206.98866 132.7
[M]+ 186.01344 125.9
[M]- 186.01454 125.9
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