CID 126835576

2091264-97-8

Structural Information

Molecular Formula
C6H7F3O4
SMILES
C1CO[C@@H]([C@@H](O1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H7F3O4/c7-6(8,9)4-3(5(10)11)12-1-2-13-4/h3-4H,1-2H2,(H,10,11)/t3-,4+/m1/s1
InChIKey
YFJREBRVGUVTFI-DMTCNVIQSA-N
Compound name
(2R,3S)-3-(trifluoromethyl)-1,4-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.02965 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03693 135.2
[M+Na]+ 223.01887 142.0
[M-H]- 199.02237 134.6
[M+NH4]+ 218.06347 150.8
[M+K]+ 238.99281 143.4
[M+H-H2O]+ 183.02691 127.9
[M+HCOO]- 245.02785 148.4
[M+CH3COO]- 259.04350 178.3
[M+Na-2H]- 221.00432 140.8
[M]+ 200.02910 129.8
[M]- 200.03020 129.8
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.