CID 2833812

3,3,3-trifluoro-2,2-dihydroxypropanoic acid

Structural Information

Molecular Formula
C3H3F3O4
SMILES
C(=O)(C(C(F)(F)F)(O)O)O
InChI
InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
InChIKey
KWLJNSLMDANMQG-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2,2-dihydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

159.99834 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.00562 123.4
[M+Na]+ 182.98756 131.5
[M-H]- 158.99106 116.4
[M+NH4]+ 178.03216 142.0
[M+K]+ 198.96150 130.7
[M+H-H2O]+ 142.99560 118.1
[M+HCOO]- 204.99654 137.5
[M+CH3COO]- 219.01219 166.7
[M+Na-2H]- 180.97301 129.3
[M]+ 159.99779 117.3
[M]- 159.99889 117.3
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.