CID 122360498

1955539-80-6

Structural Information

Molecular Formula
C6H7F3O3
SMILES
C1C[C@@H](O[C@@H]1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H7F3O3/c7-6(8,9)4-2-1-3(12-4)5(10)11/h3-4H,1-2H2,(H,10,11)/t3-,4+/m0/s1
InChIKey
RYUYEDMDUWHWAK-IUYQGCFVSA-N
Compound name
(2S,5R)-5-(trifluoromethyl)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.03473 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.042006 131.6
[M+Na]+ 207.023948 139.2
[M-H]- 183.027454 130.6
[M+NH4]+ 202.068553 151.1
[M+K]+ 222.997888 139.1
[M+H-H2O]+ 167.031990 125.1
[M+HCOO]- 229.032931 147.6
[M+CH3COO]- 243.048581 175.5
[M+Na-2H]- 205.009396 135.1
[M]+ 184.03418142 126.1
[M]- 184.03527858 126.1
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.