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
1
Annotation Hits

0
References

1
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

literature stripe

Patent stripe

patents stripe